% Encoding: ASCII

@String { acp = {Adv. Chem. Phys.} }
@String { acr = {Acc. Chem. Res.} }
@String { angew = {Angew. Chem. Int. Ed.} }
@String { ap = {Ann. Phys.} }
@String { aqc = {Adv. Quantum Chem.} }
@String { c = {Chimia} }
@String { cccc = {Collect. Czech. Chem. Commun.} }
@String { ccr = {Coord. Chem. Rev.} }
@String { cej = {Chem. Eur. J.} }
@String { chp = {Chem. Phys.} }
@String { cj = {Comput. J.} }
@String { cjp = {Can. J. Phys.} }
@String { cms = {Comput. Mater. Sci.} }
@String { cpc = {ChemPhysChem} }
@String { cpl = {Chem. Phys. Letters} }
@String { cr = {Chem. Rev.} }
@String { farad = {J. Chem. Soc. Faraday Trans.} }
@String { ijc = {Isr. J. Chem.} }
@String { ijqc = {Int. J. Quantum Chem.} }
@String { ijqcs = {Int. J. Quantum Chem.: Quantum Chem, Symp.} }
@String { jacs = {J. Am. Chem. Soc.} }
@String { jbic = {J. Biol. Inorg. Chem.} }
@String { jcc = {J. Comput. Chem.} }
@String { jcp = {J. Chem. Phys.} }
@String { jctc = {J. Chem. Theory Comput.} }
@String { jima = {J. Inst. Math. Appl.} }
@String { jmbiol = {J. Mol. Biol.} }
@String { jmc = {J. Math. Chem.} }
@String { jmstruc = {J. Mol. Struct.} }
@String { jpb = {J. Phys. B: At. Mol. Phys.} }
@String { jpb2 = {J. Phys. B: At. Mol. Opt. Phys.} }
@String { jpcm = {J. Phys.: Condens. Matter} }
@String { jpc = {J. Phys. Chem.} }
@String { jpca = {J. Phys. Chem. A} }
@String { jpcb = {J. Phys. Chem. B} }
@String { jpcl = {J. Phys. Chem. Lett.} }
@String { jpcs = {J. Phys. C: Solid State Phys.} }
@String { man = {(Manuscript)} }
@String { mc = {Math. Comput.} }
@String { mp = {Mol. Phys.} }
@String { mprog = {Math. Program.} }
@String { om = {Organometallics} }
@String { pac = {Pure \& Appl. Chem.} }
@String { pccp = {Phys. Chem. Chem. Phys.} }
@String { pcps = {Progr. Colloid Polym. Sci.} }
@String { phr = {Phys. Rev.} }
@String { phra = {Phys. Rev. A} }
@String { phrb = {Phys. Rev. B} }
@String { phrl = {Phys. Rev. Letters} }
@String { prsla = {Proc. Roy. Soc. Lond. A} }
@String { ps = {Physica Scripta} }
@String { rmp = {Rev. Mod. Phys.} }
@String { sirev = {SIAM Rev.} }
@String { sub = {(Submitted)} }
@String { tca = {Theor. Chim. Acta} }
@String { tcac = {Theor. Chem. Acc.} }
@String { theo = {J. Mol. Struct. Theochem} }

@Article{Buckingham:67,
  Title = {Permanent and Induced Molecular Moments and Long-Range Intermolecular Forces},
  Author = {A. D. Buckingham},
  Journal = acp,
  Pages = {107-142},
  Volume = {12},
  Year = {1967},
  Doi = {10.1002/9780470143582.ch2}
}

@Article{ZT4,
  Title = {Density Functionals with Broad Applicability in Chemistry},
  Author = {Yan Zhao and Donald G. Truhlar},
  Journal = acr,
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  Volume = {41},
  Year = {2008},
  Doi = {10.1021/ar700111a}
}

@Article{Chibotaru:1,
  Title = {The Origin of Nonmagnetic {K}ramers Doublets in the Ground State of Dysprosium Triangles: {E}vidence for a Toroidal Magnetic Moment},
  Author = {Liviu F. Chibotaru and Liviu Ungur and Alessandro Soncini},
  Journal = angew,
  Pages = {4126-4129},
  Volume = {47},
  Year = {2008},
  Doi = {10.1002/anie.200800283}
}

@Article{Douglas:74,
  Title = {Quantum electrodynamical corrections to the fine structure of helium},
  Author = {Marvin Douglas and Norman M. Kroll},
  Journal = ap,
  Pages = {89-155},
  Volume = {82},
  Year = {1974},
  Doi = {10.1016/0003-4916(74)90333-9}
}

@Article{Huzinaga:73,
  Title = {Projection Operators in {H}artree--{F}ock Theory},
  Author = {Sigeru Huzinaga and Dennis McWilliams and Antonio A. Cantu},
  Journal = aqc,
  Pages = {187-220},
  Volume = {7},
  Year = {1973},
  Doi = {10.1016/S0065-3276(08)60562-6}
}

@Article{casvb3,
  Title = {Modern {VB} representations of {CASSCF} wave functions and the fully-variational optimization of modern {VB} wave functions using the {CASVB} strategy},
  Author = {David L. Cooper and Thorstein Thorsteinsson and Joseph Gerratt},
  Journal = aqc,
  Pages = {51-67},
  Volume = {32},
  Year = {1998},
  Doi = {10.1016/S0065-3276(08)60406-2}
}

@Article{Roos:03h,
  Title = {On the Effects of Spin--Orbit Coupling on Molecular Properties: {D}ipole Moment and Polarizability of $\ce{PbO}$ and Spectroscopic Constants for the Ground and Excited States},
  Author = {Bj{\"o}rn O. Roos and Per-{\AA}ke Malmqvist},
  Journal = aqc,
  Pages = {37-49},
  Volume = {47},
  Year = {2004},
  Doi = {10.1016/S0065-3276(04)47003-8}
}

@Article{polI,
  Title = {Medium-size polarized basis sets for high-level correlated calculations of molecular electric properties},
  Author = {Andrzej J. Sadlej},
  Journal = cccc,
  Pages = {1995-2016},
  Volume = {53},
  Year = {1988},
  Doi = {10.1135/cccc19881995}
}

@Article{Serrano:97a,
  Title = {A Theoretical Study of the Indigoid Dyes and Their Chromophore},
  Author = {Luis Serrano-Andr{\'e}s and Bj{\"o}rn O. Roos},
  Journal = cej,
  Pages = {717-725},
  Volume = {3},
  Year = {1997},
  Doi = {10.1002/chem.19970030511}
}

@Article{caspek1,
  Title = {A complete active space {SCF} method ({CASSCF}) using a density matrix formulated super-{CI} approach},
  Author = {Bj{\"o}rn O. Roos and Peter R. Taylor and Per E. M. Siegbahn},
  Journal = chp,
  Pages = {157-173},
  Volume = {48},
  Year = {1980},
  Doi = {10.1016/0301-0104(80)80045-0}
}

@Article{casvb8,
  Title = {Spin correlation in ${\pi}$-electron systems from spin-coupled wavefunctions. {I}. {T}heory and first applications},
  Author = {Guido Raos and Joseph Gerratt and David L. Cooper and Mario Raimondi},
  Journal = chp,
  Pages = {233-250},
  Volume = {186},
  Year = {1994},
  Doi = {10.1016/0301-0104(94)00177-4}
}

@Article{casvb9,
  Title = {Spin correlation in ${\pi}$-electron systems from spin-coupled wavefunctions. {II}. {F}urther applications},
  Author = {Guido Raos and Joseph Gerratt and David L. Cooper and Mario Raimondi},
  Journal = chp,
  Pages = {251-273},
  Volume = {186},
  Year = {1994},
  Doi = {10.1016/0301-0104(94)00178-2}
}

@Article{Rubio:94,
  Title = {A theoretical study of the electronic spectrum of naphthalene},
  Author = {Mercedes Rubio and Manuela Merch{\'a}n and Enrique Ort{\'\i} and Bj{\"o}rn O. Roos},
  Journal = chp,
  Pages = {395-409},
  Volume = {179},
  Year = {1994},
  Doi = {10.1016/0301-0104(94)87016-0}
}

@Article{Wittborn:95,
  Title = {New relativistic effective core potentials for heavy elements},
  Author = {Christina Wittborn and Ulf Wahlgren},
  Journal = chp,
  Pages = {357-362},
  Volume = {201},
  Year = {1995},
  Doi = {10.1016/0301-0104(95)00265-0}
}

@Article{BFGS2,
  Title = {A new approach to variable metric algorithms},
  Author = {R. Fletcher},
  Journal = cj,
  Pages = {317-322},
  Volume = {13},
  Year = {1970},
  Doi = {10.1093/comjnl/13.3.317}
}

@Article{Vosko:80,
  Title = {Accurate spin-dependent electron liquid correlation energies for local spin density calculations: {A} critical analysis},
  Author = {S. H. Vosko and L. Wilk and M. Nusair},
  Journal = cjp,
  Pages = {1200-1211},
  Volume = {58},
  Year = {1980},
  Doi = {10.1139/p80-159}
}

@Article{Karlstroem:03a,
  Title = {{MOLCAS}: a program package for computational chemistry},
  Author = {Gunnar Karlstr{\"o}m and Roland Lindh and Per-{\AA}ke Malmqvist and Bj{\"o}rn O. Roos and Ulf Ryde and Valera Veryazov and Per-Olof Widmark and Maurizio Cossi and Bernd Schimmelpfennig and Pavel Neogr{\'a}dy and Luis Seijo},
  Journal = cms,
  Pages = {222-239},
  Volume = {28},
  Year = {2003},
  Doi = {10.1016/S0927-0256(03)00109-5}
}

@Article{EPRG:2008,
  Title = {Calculation of {EPR} $g$ Tensors for Transition-Metal Complexes Based on Multiconfigurational Perturbation Theory ({CASPT2})},
  Author = {Steven Vancoillie and Per-{\AA}ke Malmqvist and Kristine Pierloot},
  Journal = cpc,
  Pages = {1803-1815},
  Volume = {8},
  Year = {2007},
  Doi = {10.1002/cphc.200700128}
}

@Article{Kahn:68,
  Title = {A direct test of the validity of the use of pseudopotentials in molecules},
  Author = {L. R. Kahn and Goddard, III, W. A.},
  Journal = cpl,
  Pages = {667-670},
  Volume = {2},
  Year = {1968},
  Doi = {10.1016/0009-2614(63)80049-4}
}

@Article{Roos:72,
  Title = {A new method for large-scale {CI} calculations},
  Author = {B. Roos},
  Journal = cpl,
  Pages = {153-159},
  Volume = {15},
  Year = {1972},
  Doi = {10.1016/0009-2614(72)80140-4}
}

@Article{casvb12,
  Title = {Population analyses of valence-bond wavefunctions and $\ce{BeH2}$},
  Author = {G. A. Gallup and J. M. Norbeck},
  Journal = cpl,
  Pages = {495-500},
  Volume = {21},
  Year = {1973},
  Doi = {10.1016/0009-2614(73)80292-1}
}

@Article{Halgren:77,
  Title = {The synchronous-transit method for determining reaction pathways and locating molecular transition states},
  Author = {Thomas A. Halgren and William N. Lipscomb},
  Journal = cpl,
  Pages = {225-232},
  Volume = {50},
  Year = {1977},
  Doi = {10.1016/0009-2614(77)80574-5}
}

@Article{Karlstroem_SCFdyndumping,
  Title = {Dynamical damping based on energy minimization for use ab initio molecular orbital {SCF} calculations},
  Author = {Gunnar Karlstr{\"o}m},
  Journal = cpl,
  Pages = {348-350},
  Volume = {67},
  Year = {1979},
  Doi = {10.1016/0009-2614(79)85175-1}
}

@Article{diis1,
  Title = {Convergence acceleration of iterative sequences. {T}he case of {SCF} iteration},
  Author = {P{\'e}ter Pulay},
  Journal = cpl,
  Pages = {393-398},
  Volume = {73},
  Year = {1980},
  Doi = {10.1016/0009-2614(80)80396-4}
}

@Article{ECP:1,
  Title = {A proper account of core-polarization with pseudopotentials: {S}ingle valence-electron alkali compounds},
  Author = {Patricio Fuentealba and Heinzwerner Preuss and Hermann Stoll and Von Szentp{\'a}ly, L{\'a}szl{\'o}},
  Journal = cpl,
  Pages = {418-422},
  Volume = {89},
  Year = {1982},
  Doi = {10.1016/0009-2614(82)80012-2}
}

@Article{ECP:9,
  Title = {Pseudopotential calculations on $\ce{Rb2^+}$, $\ce{Cs2^+}$, $\ce{RbH^+}$, $\ce{CsH^+}$ and the mixed alkali dimer ions},
  Author = {Von Szentp{\'a}ly, L{\'a}szl{\'o} and Patricio Fuentealba and Heinzwerner Preuss and Hermann Stoll},
  Journal = cpl,
  Pages = {555-559},
  Volume = {93},
  Year = {1982},
  Doi = {10.1016/0009-2614(82)83728-7}
}

@Article{Blom:82,
  Title = {Microwave spectrum, rotational constants and dipole moment of s-\emph{cis} acrolein},
  Author = {C. E. Blom and A. Bauder},
  Journal = cpl,
  Pages = {55-58},
  Volume = {88},
  Year = {1982},
  Doi = {10.1016/0009-2614(82)80069-9}
}

@Article{Gdanitz:88,
  Title = {The averaged coupled-pair functional ({ACPF}): {A} size-extensive modification of {MR} {CI(SD)}},
  Author = {Robert J. Gdanitz and Reinhart Ahlrichs},
  Journal = cpl,
  Pages = {413-420},
  Volume = {143},
  Year = {1988},
  Doi = {10.1016/0009-2614(88)87388-3}
}

@Article{Malmqvist:89,
  Title = {The {CASSCF} state interaction method},
  Author = {Per-{\AA}ke Malmqvist and Bj{\"o}rn O. Roos},
  Journal = cpl,
  Pages = {189-194},
  Volume = {155},
  Year = {1989},
  Doi = {10.1016/0009-2614(89)85347-3}
}

@Article{Miehlich:89,
  Title = {Results obtained with the correlation energy density functionals of {B}ecke and {L}ee, {Y}ang and {P}arr},
  Author = {Burkhard Miehlich and Andreas Savin and Hermann Stoll and Heinzwerner Preuss},
  Journal = cpl,
  Pages = {200-206},
  Volume = {157},
  Year = {1989},
  Doi = {10.1016/0009-2614(89)87234-3}
}

@Article{t3_ragh,
  Title = {A fifth-order perturbation comparison of electron correlation theories},
  Author = {Krishnan Raghavachari and Gary W. Trucks and John A. Pople and Martin Head-Gordon},
  Journal = cpl,
  Pages = {479-483},
  Volume = {157},
  Year = {1989},
  Doi = {10.1016/S0009-2614(89)87395-6}
}

@Article{polVII,
  Title = {Mutual dependence of relativistic and electron correlation contributions to molecular properties: {T}he dipole moment of $\ce{AgH}$},
  Author = {Andrzej J. Sadlej and Miroslav Urban},
  Journal = cpl,
  Pages = {293-302},
  Volume = {176},
  Year = {1991},
  Doi = {10.1016/0009-2614(91)90033-6}
}

@Article{Andersson:92c,
  Title = {Excitation energies in the nickel atom studied with the complete active space {SCF} method and second-order perturbation theory},
  Author = {Kerstin Andersson and Bj{\"o}rn O. Roos},
  Journal = cpl,
  Pages = {507-514},
  Volume = {191},
  Year = {1992},
  Doi = {10.1016/0009-2614(92)85581-T}
}

@Article{Serrano:93d,
  Title = {A theoretical study of the electronic spectrum of thiophene},
  Author = {Luis Serrano-Andr{\'e}s and Manuela Merch{\'a}n and Markus F{\"u}lscher and Bj{\"o}rn O. Roos},
  Journal = cpl,
  Pages = {125-134},
  Volume = {211},
  Year = {1993},
  Doi = {10.1016/0009-2614(93)80061-S}
}

@Article{Pierloot:93b,
  Title = {3p--3d intershell correlation effects in transition metal ions},
  Author = {Kristine Pierloot and Eftimios Tsokos and Bj{\"o}rn O. Roos},
  Journal = cpl,
  Pages = {583-590},
  Volume = {214},
  Year = {1993},
  Doi = {10.1016/0009-2614(93)85687-J}
}

@Article{Merchan:94b,
  Title = {Theoretical determination of the electronic spectrum of free base porphin},
  Author = {Manuela Merch{\'a}n and Enrique Ort{\'\i} and Bj{\"o}rn O. Roos},
  Journal = cpl,
  Pages = {27-37},
  Volume = {226},
  Year = {1994},
  Doi = {10.1016/0009-2614(94)00681-4}
}

@Article{Fuelscher:95b,
  Title = {Excited states in polyene radical cations. {A}n ab initio theoretical study},
  Author = {M. P. F{\"u}lscher and S. Matzinger and T. Bally},
  Journal = cpl,
  Pages = {167-176},
  Volume = {236},
  Year = {1995},
  Doi = {10.1016/0009-2614(95)00208-L}
}

@Article{Roos:95b,
  Title = {Multiconfigurational perturbation theory with level shift --- the $\ce{Cr2}$ potential revisited},
  Author = {Bj{\"o}rn O. Roos and Kerstin Andersson},
  Journal = cpl,
  Pages = {215-223},
  Volume = {245},
  Year = {1995},
  Doi = {10.1016/0009-2614(95)01010-7}
}

@Article{HMF,
  Title = {On the use of a {H}essian model function in molecular geometry optimizations},
  Author = {Roland Lindh and Anders Bernhardsson and Gunnar Karlstr{\"o}m and Per-{\AA}ke Malmqvist},
  Journal = cpl,
  Pages = {423-428},
  Volume = {241},
  Year = {1995},
  Doi = {10.1016/0009-2614(95)00646-L}
}

@Article{Bernhardsson:96a,
  Title = {Direct self-consistent reaction field with {P}auli repulsion: {S}olvation effects on methylene peroxide},
  Author = {Anders Bernhardsson and Roland Lindh and Gunnar Karlstr{\"o}m and Bj{\"o}rn O. Roos},
  Journal = cpl,
  Pages = {141-149},
  Volume = {251},
  Year = {1996},
  Doi = {10.1016/0009-2614(96)00127-3}
}

@Article{Hess:96,
  Title = {A mean-field spin--orbit method applicable to correlated wavefunctions},
  Author = {Bernd A. He{\ss} and Christel M. Marian and Ulf Wahlgren and Odd Gropen},
  Journal = cpl,
  Pages = {365-371},
  Volume = {251},
  Year = {1996},
  Doi = {10.1016/0009-2614(96)00119-4}
}

@Article{Merchan:96c,
  Title = {A theoretical study of the dissociation energy of $\ce{Ni2^+}$. {A} case of broken symmetry},
  Author = {Manuela Merch{\'a}n and Rosendo Pou-Am{\'e}rigo and Bj{\"o}rn O. Roos},
  Journal = cpl,
  Pages = {405-414},
  Volume = {252},
  Year = {1996},
  Doi = {10.1016/0009-2614(96)00105-4}
}

@Article{Forsberg:96,
  Title = {Multiconfiguration perturbation theory with imaginary level shift},
  Author = {Niclas Forsberg and Per-{\AA}ke Malmqvist},
  Journal = cpl,
  Pages = {196-204},
  Volume = {274},
  Year = {1997},
  Doi = {10.1016/S0009-2614(97)00669-6}
}

@Article{Finley:98b,
  Title = {The multi-state {CASPT2} method},
  Author = {James Finley and Per-{\AA}ke Malmqvist and Bj{\"o}rn O. Roos and Luis Serrano-Andr{\'e}s},
  Journal = cpl,
  Pages = {299-306},
  Volume = {288},
  Year = {1998},
  Doi = {10.1016/S0009-2614(98)00252-8}
}

@Article{Skylaris:98,
  Title = {An efficient method for calculating effective core potential integrals which involve projection operators},
  Author = {Chris-Kriton Skylaris and Laura Gagliardi and Nicholas C. Handy and Andrew G. Ioannou and Steven Spencer and Andrew Willetts and Adrian M. Simper},
  Journal = cpl,
  Pages = {445-451},
  Volume = {296},
  Year = {1998},
  Doi = {10.1016/S0009-2614(98)01077-X}
}

@Article{Lindh:97,
  Title = {Force-constant weighted redundant coordinates in molecular geometry optimizations},
  Author = {Roland Lindh and Anders Bernhardsson and Martin Sch{\"u}tz},
  Journal = cpl,
  Pages = {567-575},
  Volume = {303},
  Year = {1999},
  Doi = {10.1016/S0009-2614(99)00247-X}
}

@Article{O3LYP,
  Title = {Assessment of a new local exchange functional {OPTX}},
  Author = {Wee-Meng Hoe and Aaron J. Cohen and Nicholas C. Handy},
  Journal = cpl,
  Pages = {319-328},
  Volume = {341},
  Year = {2001},
  Doi = {10.1016/S0009-2614(01)00581-4}
}

@Article{Malmqvist:02a,
  Title = {The restricted active space ({RAS}) state interaction approach with spin--orbit coupling},
  Author = {Per-{\AA}ke Malmqvist and Bj{\"o}rn O. Roos and Bernd Schimmelpfennig},
  Journal = cpl,
  Pages = {230-240},
  Volume = {357},
  Year = {2002},
  Doi = {10.1016/S0009-2614(02)00498-0}
}

@Article{YBWang:1,
  Title = {Hole--particle correspondence in {CI} calculations},
  Author = {Yubin Wang and Gaohong Zhai and Binbin Suo and Zhengting Gan and Zhenyi Wen},
  Journal = cpl,
  Pages = {134-140},
  Volume = {375},
  Year = {2003},
  Doi = {10.1016/S0009-2614(03)00849-2}
}

@Article{KT2,
  Title = {Improved {NMR} chemical shifts in density functional theory},
  Author = {Mark J. Allen and Thomas W. Keal and David J. Tozer},
  Journal = cpl,
  Pages = {70-77},
  Volume = {380},
  Year = {2003},
  Doi = {10.1016/j.cplett.2003.08.101}
}

@Article{Ghigo:04a,
  Title = {A modified definition of the zeroth-order {H}amiltonian in multiconfigurational perturbation theory ({CASPT2})},
  Author = {Giovanni Ghigo and Bj{\"o}rn O. Roos and Per-{\AA}ke Malmqvist},
  Journal = cpl,
  Pages = {142-149},
  Volume = {396},
  Year = {2004},
  Doi = {10.1016/j.cplett.2004.08.032}
}

@Article{Roos:05b,
  Title = {New relativistic {ANO} basis sets for actinide atoms},
  Author = {Bj{\"o}rn O. Roos and Roland Lindh and Per-{\AA}ke Malmqvist and Valera Veryazov and Per-Olof Widmark},
  Journal = cpl,
  Pages = {295-299},
  Volume = {409},
  Year = {2005},
  Doi = {10.1016/j.cplett.2005.05.011}
}

@Article{BSS_ked07cpl,
  Title = {Non-iterative approach to the infinite-order two-component ({IOTC}) relativistic theory and the non-symmetric algebraic {R}iccati equation},
  Author = {Dariusz K{\k{e}}dziera and Maria Barysz},
  Journal = cpl,
  Pages = {176-181},
  Volume = {446},
  Year = {2007},
  Doi = {10.1016/j.cplett.2007.08.006}
}

@Article{Tomasi:94,
  Title = {Molecular Interactions in Solution: {A}n Overview of Methods Based on Continuous Distributions of the Solvent},
  Author = {Jacopo Tomasi and Maurizio Persico},
  Journal = cr,
  Pages = {2027-2094},
  Volume = {94},
  Year = {1994},
  Doi = {10.1021/cr00031a013}
}

@Article{Engkvist:00a,
  Title = {Accurate Intermolecular Potentials Obtained from Molecular Wave Functions: {B}ridging the Gap between Quantum Chemistry and Molecular Simulations},
  Author = {Ola Engkvist and Per-Olof {\AA}strand and Gunnar Karlstr{\"o}m},
  Journal = cr,
  Pages = {4087-4108},
  Volume = {100},
  Year = {2000},
  Doi = {10.1021/cr9900477}
}

@Article{GillWig,
  Title = {{B}ecke--{W}igner: {A} simple but powerful density functional},
  Author = {Phillip A. Stewart and Peter M. W. Gill},
  Journal = farad,
  Pages = {4337-4341},
  Volume = {91},
  Year = {1995},
  Doi = {10.1039/FT9959104337}
}

@Article{Handy:93,
  Title = {Analytic Second Derivatives of the Potential Energy Surface},
  Author = {Nicholas C. Handy and David J. Tozer and Gregory J. Laming and Christopher W. Murray and Roger D. Amos},
  Journal = ijc,
  Pages = {331-344},
  Volume = {33},
  Year = {1993},
  Doi = {10.1002/ijch.199300040}
}

@Article{Shavitt:77,
  Title = {Graph theoretical concepts for the unitary group approach to the many-electron correlation problem},
  Author = {Isaiah Shavitt},
  Journal = ijqc,
  Pages = {131-148},
  Volume = {12-S11},
  Year = {1977},
  Doi = {10.1002/qua.560120819}
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@Article{Shavitt:78,
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@Article{ccsd_neo1,
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@Article{Serrano:93a,
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@Article{Johnson:93,
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@Article{Becke:93,
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@Article{t3_watts,
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@Article{Pascual:93,
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@Article{ccsd_neo2,
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@Article{ECP:22,
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@Article{ECP:23,
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@Article{ECP:24,
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@Article{Mura:96,
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@Article{PBE0:96,
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@Article{Merchan:97,
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@Article{Rakowitz:99b,
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@Article{Pou:99,
  Title = {Theoretical study of the electronic spectrum of \emph{p}-benzoquinone},
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@Article{Cossi:00,
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@Article{Cossi:01,
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@Article{DKH_Parameterization,
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@Article{ECP:25,
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@Article{DKH_Implementation,
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@Article{DKH_Theory,
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@Article{DLU_Theory,
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@Article{KT3,
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@Article{Subotnik:04,
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@Article{Becke:05,
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@Article{X2C_kut05jcp,
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@Article{B2PLYP,
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@Article{X2C_liu06jcp,
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@Article{DKH_Theory2,
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@Article{DKH_Implementation2,
  Title = {Exact decoupling of the {D}irac {H}amiltonian. {IV}. {A}utomated evaluation of molecular properties within the {D}ouglas--{K}roll--{H}ess theory up to arbitrary order},
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@Article{Aquilante:06a,
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@Article{ZT1,
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@Article{X2C_pen07jcp,
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@Article{Aquilante:07b,
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@Article{Aquilante:07a,
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@Article{Malmqvist:2008,
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  Author = {M. P. F{\"u}lscher and B. O. Roos},
  Journal = tca,
  Pages = {403-413},
  Volume = {87},
  Year = {1994},
  Doi = {10.1007/BF01113393}
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@Article{Gonzalez:94,
  Title = {A theoretical determination of the dissociation energy of the nitric oxide dimer},
  Author = {Remedios Gonz{\'a}lez-Luque and Manuela Merch{\'a}n and Bj{\"o}rn O. Roos},
  Journal = tca,
  Pages = {425-435},
  Volume = {88},
  Year = {1994},
  Doi = {10.1007/BF01113292}
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@Article{anoIII,
  Title = {Density matrix averaged atomic natural orbital ({ANO}) basis sets for correlated molecular wave functions. {III}. {F}irst row transition metal atoms},
  Author = {Rosendo Pou-Am{\'e}rigo and Manuela Merch{\'a}n and Ignacio Nebot-Gil and Per-Olof Widmark and Bj{\"o}rn O. Roos},
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  Pages = {149-181},
  Volume = {92},
  Year = {1995},
  Doi = {10.1007/BF01114922}
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@Article{Andersson:95a,
  Title = {Different forms of the zeroth-order {H}amiltonian in second-order perturbation theory with a complete active space self-consistent field reference function},
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  Pages = {31-46},
  Volume = {91},
  Year = {1995},
  Doi = {10.1007/BF01113860}
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@Article{anoIV,
  Title = {Density matrix averaged atomic natural orbital ({ANO}) basis sets for correlated molecular wave functions. {IV}. {M}edium size basis sets for the atoms $\ce{H}$--$\ce{Kr}$},
  Author = {Kristine Pierloot and Birgit Dumez and Per-Olof Widmark and Bj{\"o}rn O. Roos},
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  Pages = {87-114},
  Volume = {90},
  Year = {1995},
  Doi = {10.1007/BF01113842}
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@Article{casvb1,
  Title = {Modern valence bond representations of {CASSCF} wavefunctions},
  Author = {Thorstein Thorsteinsson and David L. Cooper and Joseph Gerratt and Peter B. Karadakov and Mario Raimondi},
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  Volume = {93},
  Year = {1996},
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@Article{casvb6,
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@Article{SchuetzLindh_DPMP2,
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@Article{rs-rf,
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@Article{Roos:03c,
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  Volume = {111},
  Year = {2004},
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@Article{DKH_Principles,
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@Article{ZT3,
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@Article{Roos:96a,
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  Year = {1996},
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  Title = {Optimization of Equilibrium Geometries and Transition Structures},
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  Publisher = {John Wiley \& Sons},
  Year = {1987},
  Address = {Hoboken, NJ, USA},
  Editor = {K. P. Lawley},
  Pages = {249-286},
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  Volume = {67},
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@InCollection{Roos:87,
  Title = {The Complete Active Space Self-Consistent Field Method and its Applications in Electronic Structure Calculations},
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  Booktitle = {Ab Initio Methods in Quantum Chemistry Part {II}},
  Publisher = {John Wiley \& Sons},
  Year = {1987},
  Address = {Hoboken, NJ, USA},
  Editor = {K. P. Lawley},
  Pages = {399-445},
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@PhdThesis{ECP:13,
  Title = {Semiempirische {P}seudopotentiale; {U}ntersuchungen an {H}auptgruppenelementen und {N}ebengruppenelementen mit abgeschlossener d-Schale},
  Author = {Gudrun Igel-Mann},
  School = {Universit{\"a}t Stuttgart, Institut f{\"u}r Theoretische Chemie},
  Year = {1987},
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@Book{Meyer2,
  Title = {Practical Methods of Optimization},
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  Edition = {2nd},
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@InCollection{Roos:92,
  Title = {The Multiconfigurational ({MC}) Self-Consistent Field ({SCF}) Theory},
  Author = {Bj{\"o}rn O. Roos},
  Booktitle = {Lecture Notes in Quantum Chemistry. {E}uropean Summer School in Quantum Chemistry},
  Publisher = {Springer-Verlag},
  Year = {1992},
  Address = {Berlin, Germany},
  Editor = {Bj{\"o}rn O. Roos},
  Pages = {177-254},
  Series = {Lecture Notes in Chemistry},
  Volume = {58},
  Doi = {10.1007/978-3-642-58150-2_4}
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@InCollection{Helgaker:92,
  Title = {Optimization of Minima and Saddle Points},
  Author = {Trygve Helgaker},
  Booktitle = {Lecture Notes in Quantum Chemistry. {E}uropean Summer School in Quantum Chemistry},
  Publisher = {Springer-Verlag},
  Year = {1992},
  Address = {Berlin, Germany},
  Editor = {Bj{\"o}rn O. Roos},
  Pages = {295-324},
  Series = {Lecture Notes in Chemistry},
  Volume = {58},
  Doi = {10.1007/978-3-642-58150-2_6}
}

@InCollection{Taylor:92b,
  Title = {Accurate Calculations and Calibration},
  Author = {Peter R. Taylor},
  Booktitle = {Lecture Notes in Quantum Chemistry. {E}uropean Summer School in Quantum Chemistry},
  Publisher = {Springer-Verlag},
  Year = {1992},
  Address = {Berlin, Germany},
  Editor = {Bj{\"o}rn O. Roos},
  Pages = {325-412},
  Series = {Lecture Notes in Chemistry},
  Volume = {58},
  Doi = {10.1007/978-3-642-58150-2_7}
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@InCollection{Wahlgren:92,
  Title = {The Effective Core Potential Method},
  Author = {Ulf Wahlgren},
  Booktitle = {Lecture Notes in Quantum Chemistry. {E}uropean Summer School in Quantum Chemistry},
  Publisher = {Springer-Verlag},
  Year = {1992},
  Address = {Berlin, Germany},
  Editor = {Bj{\"o}rn O. Roos},
  Pages = {413-421},
  Series = {Lecture Notes in Chemistry},
  Volume = {58},
  Doi = {10.1007/978-3-642-58150-2_8}
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@InCollection{Barandiaran:92,
  Title = {Local properties of imperfect crystals},
  Author = {Z. Barandiar{\'a}n and L. Seijo},
  Booktitle = {Computational Chemistry: {S}tructure, Interactions and Reactivity},
  Publisher = {Elsevier},
  Year = {1992},
  Address = {Amsterdam, Netherlands},
  Editor = {S. Fraga},
  Pages = {435-461},
  Series = {Studies in Physical and Theoretical Chemistry},
  Volume = {77B}
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@InCollection{Taylor:92a,
  Title = {Molecular Symmetry and Quantum Chemistry},
  Author = {Peter R. Taylor},
  Booktitle = {Lecture Notes in Quantum Chemistry. {E}uropean Summer School in Quantum Chemistry},
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  Year = {1992},
  Address = {Berlin, Germany},
  Editor = {Bj{\"o}rn O. Roos},
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  Series = {Lecture Notes in Chemistry},
  Volume = {58},
  Doi = {10.1007/978-3-642-58150-2_3}
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@PhdThesis{Andersson:92e,
  Title = {Multiconfigurational perturbation theory},
  Author = {Kerstin Andersson},
  School = {Lunds Universitet},
  Year = {1992},
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@PhdThesis{Serrano:94th,
  Title = {Estudio te\'orico del espectro electr\'onico de sistemas org\'anicos},
  Author = {Luis Serrano-Andr{\'e}s},
  School = {Universitat de Val{\`e}ncia},
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@InCollection{Partridge:95,
  Title = {Electronic spectroscopy of diatomic molecules},
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  Booktitle = {Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy},
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@InCollection{Peric:95,
  Title = {Theoretical Spectroscopy on Small Molecules: \emph{Ab initio} Investigations of Vibronic Structure, Spin--Orbit Splittings and Magnetic Hyperfine Effects in the Electronic Spectra of Triatomic Molecules},
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  Booktitle = {Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy},
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  Year = {1995},
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@InCollection{Roos:95a,
  Title = {Theoretical Studies of the Electronic Spectra of Organic Molecules},
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  Booktitle = {Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy},
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@InCollection{Lee:92,
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  Booktitle = {Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy},
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  Year = {2000},
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@InCollection{Roos:03a,
  Title = {Heavy Element Quantum Chemistry -- The Multiconfigurational Approach},
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@PhdThesis{Ohrn:Thesis,
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@Article{Subotnik:2008fk,
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@Article{Fatehi2012,
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@Article{valentini2017optomechanical,
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