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Bibliography

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The restricted active space followed by second-order perturbation theory method: Theory and application to the study of cuo2 and cu2o2 systems.
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Multiconfigurational perturbation theory: Applications in electronic spectroscopy.
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Multiconfigurational second-order perturbation theory: A test of geometries and binding energies.
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Giovanni Ghigo, Björn O. Roos, and Per-Åke Malmqvist.
A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2).
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Different forms of the zeroth-order Hamiltonian in second-order perturbation theory with a complete active space self-consistent field reference function.
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Björn O. Roos and Kerstin Andersson.
Multiconfigurational perturbation theory with level shift -- the cr2 potential revisited.
Chem. Phys. Letters, 245:215-223, 1995.

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Björn O. Roos, Kerstin Andersson, Markus P. Fülscher, Luis Serrano-Andrés, Kristine Pierloot, Manuela Merchán, and Vicent Molina.
Applications of level shift corrected perturbation theory in electronic spectroscopy.
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Niclas Forsberg and Per-Åke Malmqvist.
Multiconfiguration perturbation theory with imaginary level shift.
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Thorstein Thorsteinsson, David L. Cooper, Joseph Gerratt, Peter B. Karadakov, and Mario Raimondi.
Modern valence bond representations of CASSCF wavefunctions.
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Fully variational optimization of modern VB wave functions using the CASVB strategy.
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Coupled cluster theory for high spin, open shell reference wave functions.
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A modified coupled pair functional approach.
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The averaged coupled-pair functional (ACPF): A size-extensive modification of MR CI(SD).
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A new method for large-scale Cl calculations.
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Graph theoretical concepts for the unitary group approach to the many-electron correlation problem.
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Generalizations of the direct CI method based on the graphical unitary group approach. II. Single and double replacements from any set of reference configurations.
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Per-Olof Widmark, B. Joakim Persson, and Björn O. Roos.
Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions. II. Second row atoms.
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Rosendo Pou-Amérigo, Manuela Merchán, Ignacio Nebot-Gil, Per-Olof Widmark, and Björn O. Roos.
Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions. III. First row transition metal atoms.
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Kristine Pierloot, Birgit Dumez, Per-Olof Widmark, and Björn O. Roos.
Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions. IV. Medium size basis sets for the atoms h-kr.
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Localized atomic and molecular orbitals.
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Fast noniterative orbital localization for large molecules.
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Joseph E. Subotnik, Yihan Shao, WanZhen Liang, and Martin Head-Gordon.
An efficient method for calculating maxima of homogeneous functions of orthogonal matrices: Applications to localized occupied orbitals.
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64
Laura Gagliardi, Roland Lindh, and Gunnar Karlström.
Local properties of quantum chemical systems: The LoProp approach.
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65
Axel D. Becke and Erin R. Johnson.
Exchange-hole dipole moment and the dispersion interaction.
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66
Anders Bernhardsson, Roland Lindh, Jeppe Olsen, and Markus Fülscher.
A direct implementation of the second-order derivatives of multiconfigurational SCF energies and an analysis of the preconditioning in the associated response equation.
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Jonna Stålring, Anders Bernhardsson, and Roland Lindh.
Analytical gradients of a state average MCSCF state and a state average diagnostic.
Mol. Phys., 99:103-114, 2001.

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Jeppe Olsen, Björn O. Roos, Poul Jørgensen, and Hans Jørgen Aa. Jensen.
Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces.
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69
Giovanni Li Manni, Rebecca K. Carlson, Sijie Luo, Dongxia Ma, Jeppe Olsen, Donald G. Truhlar, and Laura Gagliardi.
Multi-configuration pair-density functional theory.
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70
Rebecca K. Carlson, Giovanni Li Manni, Andrew L. Sonnenberger, Donald G. Truhlar, and Laura Gagliardi.
Multiconfiguration pair-density functional theory: Barrier heights and main group and transition metal energetics.
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71
Rebecca K. Carlson, Donald G. Truhlar, and Laura Gagliardi.
Multiconfiguration pair-density functional theory: A fully translated gradient approximation and its performance for transition metal dimers and the spectroscopy of re2cl82-.
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New intermolecular energy calculation scheme: Applications to potential surface and liquid properties of water.
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73
Nigel W. Moriarty and Gunnar Karlström.
Electronic polarization of a water molecule in water. A combined quantum chemical and statistical mechanical treatment.
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Anders Öhrn and Gunnar Karlström.
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Development and Application of a First Principle Molecular Model for Solvent Effects.
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78
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A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach.
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79
Björn O. Roos.
The complete active space self-consistent field method and its applications in electronic structure calculations.
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80
Björn O. Roos.
The complete active space SCF method in a Fock-matrix-based super-CI formulation.
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Francesco Aquilante, Thomas Bondo Pedersen, and Roland Lindh.
Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals.
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Per-Åke Malmqvist.
Calculation of transition density matrices by nonunitary orbital transformations.
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Per-Åke Malmqvist and Björn O. Roos.
The CASSCF state interaction method.
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Steven Vancoillie, Per-Åke Malmqvist, and Kristine Pierloot.
Calculation of EPR g tensors for transition-metal complexes based on multiconfigurational perturbation theory (CASPT2).
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Chad E. Hoyer, Xuefei Xu, Dongxia Ma, Laura Gagliardi, and Donald G. Truhlar.
Diabatization based on the dipole and quadrupole: The DQ method.
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J. Almlöf, K. Faegri, Jr., and K. Korsell.
Principles for a direct SCF approach to LICAO-MO ab-initio calculations.
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89
Dieter Cremer and Jürgen Gauss.
An unconventional SCF method for calculations on large molecules.
J. Comput. Chem., 7:274-282, 1986.

90
Marco Häser and Reinhart Ahlrichs.
Improvements on the direct SCF method.
J. Comput. Chem., 10:104-111, 1989.

91
Gunnar Karlström.
Dynamical damping based on energy minimization for use ab initio molecular orbital SCF calculations.
Chem. Phys. Letters, 67:348-350, 1979.

92
Harrell Sellers.
The C2-DIIS convergence acceleration algorithm.
Int. J. Quantum Chem., 45:31-41, 1993.

93
Thomas H. Fischer and Jan Almlöf.
General methods for geometry and wave function optimization.
J. Phys. Chem., 96:9768-9774, 1992.

94
S. H. Vosko, L. Wilk, and M. Nusair.
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis.
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95
A. D. Becke.
Density-functional exchange-energy approximation with correct asymptotic behavior.
Phys. Rev. A, 38:3098-3100, 1988.

96
P. Hohenberg and W. Kohn.
Inhomogeneous electron gas.
Phys. Rev., 136:B864-B871, 1964.

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W. Kohn and L. J. Sham.
Self-consistent equations including exchange and correlation effects.
Phys. Rev., 140:A1133-A1138, 1965.

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J. C. Slater.
Quantum Theory of Molecular and Solids. Vol. 4. The Self-Consistent Field for Molecular and Solids.
McGraw-Hill, New York, NY, USA, 1974.

99
A. D. Becke.
Density functional calculations of molecular bond energies.
J. Chem. Phys., 84:4524-4529, 1986.

100
Axel D. Becke and Erin R. Johnson.
A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations.
J. Chem. Phys., 127:124108, 2007.

101
Nicholas C. Handy and Aron J. Cohen.
Left-right correlation energy.
Mol. Phys., 99:403-412, 2001.

102
Chengteh Lee, Weitao Yang, and Robert G. Parr.
Development of the colle-salvetti correlation-energy formula into a functional of the electron density.
Phys. Rev. B, 37:785-789, 1988.

103
Burkhard Miehlich, Andreas Savin, Hermann Stoll, and Heinzwerner Preuss.
Results obtained with the correlation energy density functionals of Becke and Lee, Yang and Parr.
Chem. Phys. Letters, 157:200-206, 1989.

104
John P. Perdew, Kieron Burke, and Matthias Ernzerhof.
Generalized gradient approximation made simple.
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Axel D. Becke.
Density-functional thermochemistry. III. The role of exact exchange.
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106
Stefan Grimme.
Semiempirical hybrid density functional with perturbative second-order correlation.
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Phillip A. Stewart and Peter M. W. Gill.
Becke-Wigner: A simple but powerful density functional.
J. Chem. Soc. Faraday Trans., 91:4337-4341, 1995.

108
Peter M. W. Gill.
A new gradient-corrected exchange functional.
Mol. Phys., 89:433-445, 1996.

109
Wee-Meng Hoe, Aaron J. Cohen, and Nicholas C. Handy.
Assessment of a new local exchange functional OPTX.
Chem. Phys. Letters, 341:319-328, 2001.

110
Mark J. Allen, Thomas W. Keal, and David J. Tozer.
Improved NMR chemical shifts in density functional theory.
Chem. Phys. Letters, 380:70-77, 2003.

111
Thomas W. Keal and David J. Tozer.
A semiempirical generalized gradient approximation exchange-correlation functional.
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John P. Perdew, Matthias Ernzerhof, and Kieron Burke.
Rationale for mixing exact exchange with density functional approximations.
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Adrienn Ruzsinszky, Gábor I. Csonka, and Gustavo E. Scuseria.
Regularized gradient expansion for atoms, molecules, and solids.
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114
Vincent Tognetti, Pietro Cortona, and Carlo Adamo.
A new parameter-free correlation functional based on an average atomic reduced density gradient analysis.
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Marcel Swart, Miquel Solà, and F. Matthias Bickelhaupt.
A new all-round density functional based on spin states and SN2 barriers.
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Yan Zhao and Donald G. Truhlar.
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions.
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Yan Zhao and Donald G. Truhlar.
Density functional for spectroscopy: No long-range self-interaction error, good performance for Rydberg and charge-transfer states, and better performance on average than B3LYP for ground states.
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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: Two new functionals and systematic testing of four M06-class functionals and 12 other functionals.
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Density functionals with broad applicability in chemistry.
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The reduced multiplication scheme of the Rys quadrature and new recurrence relations for auxiliary function based two-electron integral evaluation.
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Use of double cosets in constructing integrals over symmetry orbitals.
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Benny G. Johnson, Peter M. W. Gill, and John A. Pople.
The performance of a family of density functional methods.
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Nicholas C. Handy, David J. Tozer, Gregory J. Laming, Christopher W. Murray, and Roger D. Amos.
Analytic second derivatives of the potential energy surface.
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Jon Baker, Jan Andzelm, Andrew Scheiner, and Bernard Delley.
The effect of grid quality and weight derivatives in density functional calculations.
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Improved radial grids for quadrature in molecular density-functional calculations.
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A multicenter numerical integration scheme for polyatomic molecules.
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Quadrature schemes for integrals of density functional theory.
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Kristine Pierloot, Jan O. A. De Kerpel, Ulf Ryde, and Björn O. Roos.
Theoretical study of the electronic spectrum of plastocyanin.
J. Am. Chem. Soc., 119:218-226, 1997.

251
Kristine Pierloot, Eftimios Tsokos, and Björn O. Roos.
3p-3d intershell correlation effects in transition metal ions.
Chem. Phys. Letters, 214:583-590, 1993.

252
Manuela Merchán and Remedios González-Luque.
Ab initio study on the low-lying excited states of retinal.
J. Chem. Phys., 106:1112-1122, 1997.

253
Luis Serrano-Andrés, Manuela Merchán, Björn O. Roos, and Roland Lindh.
Theoretical study of the internal charge transfer in aminobenzonitriles.
J. Am. Chem. Soc., 117:3189-3204, 1995.

254
Manuela Merchán, Rosendo Pou-Amérigo, and Björn O. Roos.
A theoretical study of the dissociation energy of ni2+. A case of broken symmetry.
Chem. Phys. Letters, 252:405-414, 1996.

255
M. P. Fülscher, S. Matzinger, and T. Bally.
Excited states in polyene radical cations. An ab initio theoretical study.
Chem. Phys. Letters, 236:167-176, 1995.

256
Mercedes Rubio, Manuela Merchán, Enrique Ortí, and Björn O. Roos.
A theoretical study of the electronic spectra of the biphenyl cation and anion.
J. Phys. Chem., 99:14980, 1995.

257
Vincenzo Barone and Maurizio Cossi.
Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model.
J. Phys. Chem. A, 102:1995-2001, 1998.

258
Maurizio Cossi, Nadia Rega, Giovanni Scalmani, and Vincenzo Barone.
Polarizable dielectric model of solvation with inclusion of charge penetration effects.
J. Chem. Phys., 114:5691-5701, 2001.

259
Gunnar Karlström.
New approach to the modeling of dielectric media effects in ab initio quantum chemical calculations.
J. Phys. Chem., 92:1315-1318, 1988.

260
Luis Serrano-Andrés, Markus P. Fülscher, and Gunnar Karlström.
Solvent effects on electronic spectra studied by multiconfigurational perturbation theory.
Int. J. Quantum Chem., 65:167-181, 1997.

261
Jacopo Tomasi and Maurizio Persico.
Molecular interactions in solution: An overview of methods based on continuous distributions of the solvent.
Chem. Rev., 94:2027-2094, 1994.

262
Maurizio Cossi and Vincenzo Barone.
Solvent effect on vertical electronic transitions by the polarizable continuum model.
J. Chem. Phys., 112:2427-2435, 2000.

263
Anders Bernhardsson, Roland Lindh, Gunnar Karlström, and Björn O. Roos.
Direct self-consistent reaction field with Pauli repulsion: Solvation effects on methylene peroxide.
Chem. Phys. Letters, 251:141-149, 1996.

264
W. F. Forbes and R. Shilton.
Electronic spectra and molecular dimensions. III. Steric effects in methyl-substituted $\alpha$,$\beta$-unsaturated aldehydes.
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265
Marvin Douglas and Norman M. Kroll.
Quantum electrodynamical corrections to the fine structure of helium.
Ann. Phys., 82:89-155, 1974.

266
Bernd A. Hess.
Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators.
Phys. Rev. A, 33:3742-3748, 1986.

267
Per-Åke Malmqvist, Björn O. Roos, and Bernd Schimmelpfennig.
The restricted active space (RAS) state interaction approach with spin-orbit coupling.
Chem. Phys. Letters, 357:230-240, 2002.

268
Bernd A. Heß, Christel M. Marian, Ulf Wahlgren, and Odd Gropen.
A mean-field spin-orbit method applicable to correlated wavefunctions.
Chem. Phys. Letters, 251:365-371, 1996.

269
B. Schimmelpfennig.
Amfi, an atomic mean-field spin-orbit integral program.
Computer code, 1996.
University of Stockholm.

270
Björn O. Roos and Per-Åke Malmqvist.
On the effects of spin-orbit coupling on molecular properties: Dipole moment and polarizability of pbo and spectroscopic constants for the ground and excited states.
Adv. Quantum Chem., 47:37-49, 2004.

271
Ulf Wahlgren.
The effective core potential method.
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272
Luis Seijo and Zoila Barandiarán.
The Ab Initio model potential method: A common strategy for effective core potential and embedded cluster calculations.
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273
A. D. Buckingham.
Permanent and induced molecular moments and long-range intermolecular forces.
Adv. Chem. Phys., 12:107-142, 1967.

274
Guido Raos, Joseph Gerratt, David L. Cooper, and Mario Raimondi.
Spin correlation in $\pi$-electron systems from spin-coupled wavefunctions. I. Theory and first applications.
Chem. Phys., 186:233-250, 1994.

275
Guido Raos, Joseph Gerratt, David L. Cooper, and Mario Raimondi.
Spin correlation in $\pi$-electron systems from spin-coupled wavefunctions. II. Further applications.
Chem. Phys., 186:251-273, 1994.

276
R. Fletcher.
A new approach to variable metric algorithms.
Comput. J., 13:317-322, 1970.

277
Gunnar Karlström, Roland Lindh, Per-Åke Malmqvist, Björn O. Roos, Ulf Ryde, Valera Veryazov, Per-Olof Widmark, Maurizio Cossi, Bernd Schimmelpfennig, Pavel Neogrády, and Luis Seijo.
MOLCAS: a program package for computational chemistry.
Comput. Mater. Sci., 28:222-239, 2003.

278
G. A. Gallup and J. M. Norbeck.
Population analyses of valence-bond wavefunctions and beh2.
Chem. Phys. Letters, 21:495-500, 1973.

279
Thomas A. Halgren and William N. Lipscomb.
The synchronous-transit method for determining reaction pathways and locating molecular transition states.
Chem. Phys. Letters, 50:225-232, 1977.

280
Ola Engkvist, Per-Olof Åstrand, and Gunnar Karlström.
Accurate intermolecular potentials obtained from molecular wave functions: Bridging the gap between quantum chemistry and molecular simulations.
Chem. Rev., 100:4087-4108, 2000.

281
Isaiah Shavitt.
Matrix element evaluation in the unitary group approach to the electron correlation problem.
Int. J. Quantum Chem., 14-S12:5-32, 1978.

282
David L. Cooper, Robert Ponec, Thorstein Thorsteinsson, and Guido Raos.
Pair populations and effective valencies from ab initio SCF and spin-coupled wave functions.
Int. J. Quantum Chem., 57:501-518, 1996.

283
Thorstein Thorsteinsson and David L. Cooper.
Modern valence bond descriptions of molecular excited states: An application of CASVB.
Int. J. Quantum Chem., 70:637-650, 1998.

284
Ulf Ryde and Mats H. M. Olsson.
Structure, strain, and reorganization energy of blue copper models in the protein.
Int. J. Quantum Chem., 81:335-347, 2001.

285
Valera Veryazov, Per-Olof Widmark, Luis Serrano-Andrés, Roland Lindh, and Björn O. Roos.
MOLCAS as a development platform for quantum chemistry software.
Int. J. Quantum Chem., 100:626-635, 2004.

286
Ulf Ryde, Mats H. M. Olsson, Björn O. Roos, Jan O. A. De Kerpel, and Kristine Pierloot.
On the role of strain in blue copper proteins.
J. Biol. Inorg. Chem., 5:565-574, 2000.

287
Per E. M. Siegbahn, Jan Almlöf, J. Heiberg, and Björn O. Roos.
The complete active space SCF (CASSCF) method in a Newton-Raphson formulation with application to the hno molecule.
J. Chem. Phys., 74:2384-2396, 1981.

288
C. G. Broyden.
The convergence of a class of double-rank minimization algorithms 2. The new algorithm.
J. Inst. Math. Appl., 6:222-231, 1970.

289
Ulf Ryde, Mats H. M. Olsson, Kristine Pierloot, and Björn O. Roos.
The cupric geometry of blue copper proteins is not strained.
J. Mol. Biol., 261:586-596, 1996.

290
Thorstein Thorsteinsson and David L. Cooper.
Nonorthogonal weights of modern VB wavefunctions. Implementation and applications within CASVB.
J. Math. Chem., 23:105-106, 1998.

291
Donald Goldfarb.
A family of variable-metric methods derived by variational means.
Math. Comput., 24:23-26, 1970.

292
D. F. Shanno.
Conditioning of quasi-Newton methods for function minimization.
Math. Comput., 24:647-656, 1970.

293
M. J. D. Powell.
Recent advances in unconstrained optimization.
Math. Program., 1:26-57, 1971.

294
Ove Christiansen, Jürgen Gauss, and Bernd Schimmelpfennig.
Spin-orbit coupling constants from coupled-cluster response theory.
Phys. Chem. Chem. Phys., 2:965-971, 2000.

295
B. H. Chirgwin and C. A. Coulson.
The electronic structure of conjugated systems. VI.
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296
J. E. Dennis, Jr. and R. B. Schnabel.
Least change secant updates for quasi-Newton methods.
SIAM Rev., 21:443-459, 1979.

297
Thorstein Thorsteinsson, David L. Cooper, Joseph Gerratt, and Mario Raimondi.
Symmetry adaptation and the utilization of point group symmetry in valence bond calculations, including CASVB.
Theor. Chim. Acta, 95:131-150, 1997.

298
Martin Schütz and Roland Lindh.
An integral direct, distributed-data, parallel MP2 algorithm.
Theor. Chim. Acta, 95:13-34, 1997.

299
H. Bernhard Schlegel.
Optimization of equilibrium geometries and transition structures.
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300
R. Fletcher.
Practical Methods of Optimization.
John Wiley & Sons, Chichester, West Sussex, England, 2nd edition, 1987.

301
Warren J. Hehre.
Practical Strategies for Electronic Structure Calculations.
Wavefunction, Irvine, CA, USA, 1995.

302
Francesco Aquilante, Jochen Autschbach, Rebecca K. Carlson, Liviu F. Chibotaru, Mickaël G. Delcey, Luca De Vico, Ignacio Fdez. Galván, Nicolas Ferré, Luis Manuel Frutos, Laura Gagliardi, Marco Garavelli, Angelo Giussani, Chad E. Hoyer, Giovanni Li Manni, Hans Lischka, Dongxia Ma, Per Åke Malmqvist, Thomas Müller, Artur Nenov, Massimo Olivucci, Thomas Bondo Pedersen, Daoling Peng, Felix Plasser, Ben Pritchard, Markus Reiher, Ivan Rivalta, Igor Schapiro, Javier Segarra-Martí, Michael Stenrup, Donald G. Truhlar, Liviu Ungur, Alessio Valentini, Steven Vancoillie, Valera Veryazov, Victor P. Vysotskiy, Oliver Weingart, Felipe Zapata, and Roland Lindh.
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
J. Comput. Chem., 37(5):506-541, 2016.

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