MOLCAS: A program package for computational chemistry

Computational Materials Science

Volumn 28, Issue 2, 2003, Pages 222-239

  Karlström, Gunnar ^a   Lindh, Roland ^a   Malmqvist, Per Åke ^a   Roos, Björn O ^a   Ryde, Ulf ^a   Veryazov, Valera ^a   Widmark, Per Olof ^a   Cossi, Maurizio ^b   Schimmelpfennig, Bernd ^c   Neogrady, Pavel ^d   Seijo, Luis ^e  

^a CHEMICAL CENTER   (Sweden)

^b UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^c ALBANOVA UNIVERSITY CENTER   (Sweden)

^d Physics and Informatics   (Slovakia)

^e INSTITUTO NICOLÁS CABRERA   (Spain)

Author keywords

Computational chemistry; MOLCAS; Molecular structure; Spectroscopy; Wave functions

Indexed keywords

COMPUTER SOFTWARE; CRYSTALLINE MATERIALS; ELECTRONIC STRUCTURE; GROUND STATE; MOLECULAR DYNAMICS; OPTIMIZATION; PHOTOCHEMICAL REACTIONS; SPECTROSCOPIC ANALYSIS;

COMPUTATIONAL CHEMISTRY;

MATERIALS SCIENCE;

EID: 0141991885     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0927-0256(03)00109-5     Document Type: Conference Paper

References (96)

1. K. Andersson, M. Barysz, A. Bernhardsson, M.R.A. Blomberg, D.L. Cooper, M.P. Fülscher, C. de Graaf, B.A. Hess, G. Karlström, R. Lindh, P.-A. Malmqvist, T. Nakajima, P. Neogrády, J. Olsen, B.O. Roos, B. Schimmelpfennig, M. Schütz, L. Seijo, L. Serrano-Andrés, P.E.M. Siegbahn, J. Stålring, T. Thorsteinsson, V. Veryazov, P.-O. Widmark, MOLCAS Version 5.4, Dept. of Theor. Chem., Chem. Center, Univ. of Lund, P.O. Box 124, S-221 00 Lund, Sweden, Lund, 2002.
2. Roos B.O. The complete active space self-consistent field method and its applications in electronic structure calculations. Lawley K.P. Advances in Chemical Physics; Ab Initio Methods in Quantum Chemistry - II. 1987;399 John Wiley & Sons Ltd. Chichester, England. (Chapter 69).
3. Andersson K., Malmqvist P.-Å., Roos B.O., Sadlej A.J., Wolinski K. Second-order perturbation theory with a CASSCF reference function. J. Phys. Chem. 94:1990;5483-5488.
4. Andersson K., Malmqvist P.-Å., Roos B.O. Second-order perturbation theory with a complete active space self-consistent field reference function. J. Chem. Phys. 96:1992;1218-1226.
5. Lindh R., Ryu U., Liu B. The reduced multiplication scheme of the Rys quadrature and new recurrence relations for auxiliary function based two-electron integral evaluation. J. Chem. Phys. 95:1991;5889.
6. Lindh R. The reduced multiplication scheme of the Rys-Gauss quadrature for 1st order integral derivatives. Theor. Chim. Acta. 85:1993;423.
7. Bernhardsson A., Lindh R., Olsen J., Fülscher M. A direct implementation of the second-order derivatives of multiconfigurational SCF energies and an analysis of the preconditioning the associated response equation. Mol. Phys. 96:1999;617-628.
8. Schütz M., Lindh R., Werner H.-J. Integral-direct electron correlation methods. Mol. Phys. 96:1999;719-733.
9. Roos B.O., Widmark P.-O. European Summer School in Quantum Chemistry:1994;vols. Book I-III;Springer-Verlag, Berlin.
10. R. Lindh, Electron repulsion integrals, in: H.F.S. III (Ed.), Encyclopedia of Computational Chemistry, Theoretical and Physical Chemistry, vol. 4, Wiley, 1997.
11. Heß B.A., Marian C.M., Wahlgren U., Gropen O. A mean-field spin-orbit method applicable to correlated wavefunctions. Chem. Phys. Lett. 251:1996;365-371.
12. Marian C.M., Wahlgren U. A new mean-field and ECP-based spin-orbit method. Applications to pt and pth. Chem. Phys. Lett. 251:1996;357-364.
13. Schimmelpfennig B., Maron L., Wahlgren U., Fagerli H., Gropen O. On the combination of ECP-based CI calculations with all-electron spin-orbit mean-field integrals. Chem. Phys. Lett. 286:1998;267-271.
14. Fukui K. Acc. Chem. Res. 14:1981;363.
15. Yarkony D.R. Systematic determination of intersections of potential energy surfaces using a Lagrange multiplier constrained procedure. J. Phys. Chem. 97:1993;4407-4412.
16. Manaa M.R., Yarkony D.R. On the intersection of two potential energy surfaces of the same symmetry, systematic characterization using a Lagrange multiplier constrained procedure. J. Chem. Phys. 99:1993;5251-5256.
17. Banerjee A., Adams N., Simons J., Shepard R. Search for stationary points on surfaces. J. Phys. Chem. 89:1985;52.
18. 2-DIIS convergence acceleration algorithm. Int. J. Quantum Chem. 45:1993;31.
19. Császár P., Pulay P. Geometry optimization by direct inversion in the iterative subspace. J. Mol. Struct. 114:1984;31.
20. Cerjan C.J., Miller W.H. On finding transition states. J. Chem. Phys. 75:1981;2800.
21. Pulay P., Fogarasi G. Geometry optimization in redundant internal coordinates. J. Chem. Phys. 96:1992;2856.
22. Baker J., Kessi A., Delley B. The generation and use of localized internal coordinates in geometry optimization. J. Chem. Phys. 105:1996;192.
23. Peng C., Ayala P.Y., Schlegel H.B., Frisch M.J. Using redundant internal coordinates to optimize equilibrium geometries and transition states. J. Comput. Chem. 17:1996;49.
24. Lindh R., Bernhardsson A., Schütz M. Force-constant weighted redundant coordinates in molecular geometry optimizations. Chem. Phys. Lett. 303:1999;567.
25. Lindh R., Bernhardsson A., Karlström G., Malmqvist P.-Å. On the use of a Hessian model function in molecular geometry optimizations. Chem. Phys. Lett. 241:1995;423.
26. Broyden C. The convergence of a class of double-rank minimization algorithms. The new algorithm. J. Inst. Math. Appl. 6:1970;222.
27. Fletcher R. A new approach to variable metric algorithms. Comp. J. 13:1970;317.
28. Goldfarb D. A family of variable-metric methods derived by variational means. Math. Comp. 24:1970;23.
29. Shanno D. Conditioning of quasi-Newtonian methods for function minimization. Math. Comp. 24:1970;647.
30. Bofill J.M. Updated Hessian matrix and the restricted step method for locating transition structures. J. Comput. Chem. 15:1994;1.
31. Almlöf J., Faegri J.K., Korsell K. J. Comput. Chem. 3:1982;385.
32. Cremer D., Gauss J. J. Comput. Chem. 7:1986;274.
33. Häser M., Ahlrichs R. J. Comput. Chem. 10:1989;104.
34. Karlström G. Chem. Phys. Lett. 67:1979;348.
35. Karlström G. Int. J. Quantum Chem. 45:1993;31.
36. Fischer T., Almlöf J. J. Phys. Chem. 96:1992;9768.
37. Olsen J., Roos B.O., Jørgensen P., Jensen H.J.A. Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces. J. Chem. Phys. 89:1988;2185-2192.
38. Davidson E.R. J. Comput. Phys. 17:1975;87.
39. Olsen J., Jørgensen P., Simons J. Passing the one-billion limit in full configuration-interaction (FCI) calculations. Chem. Phys. Lett. 169:1990;463.
40. Hestenes M.R., Stiefel E. J. Res. NBS. 29:1952;409.
41. Finley J., Malmqvist P.-Å., Roos B.O., Serrano-Andrés L. The multi-state CASPT2 method. Chem. Phys. Lett. 288:1998;299-306.
42. P.-Å. Malmqvist, S. Gusarov, R. Lindh, B.O. Roos, Correlation potentials for a multiconfigurational based density functional theory with exact exchange (CASDFT), Theor. Chem. Accounts, in press.
43. Roos B.O. A new method for large-scale CI calculations. Chem. Phys. Lett. 15:1972;153.
44. Shavitt I. Int. J. Quantum Chem. S11:1977;131.
45. Shavitt I. Int. J. Quantum Chem. S12:1978;5.
46. Siegbahn P.E.M. J. Chem. Phys. 72:1980;1647.
47. Malmqvist P.-Å., Roos B.O. The CASSCF state interaction method. Chem. Phys. Lett. 155:1989;189-194.
48. Malmqvist P.-Å., Roos B.O., Schimmelpfennig B. The restricted active space (RAS) state interaction approach with spin-orbit coupling. Chem. Phys. Lett. 357:2002;230.
49. Gauss J., Stanton J.F., Bartlett R.J. J. Chem. Phys. 95:1991;2623.
50. Raghavachari K., Trucks G., Pople J.A., Head-Gordon M. Chem. Phys. Lett. 157:1989;479.
51. Neogrády P., Urban M., Hubač I. J. Chem. Phys. 100:1994;3706.
52. Knowles P.J., Hampbel C., Werner H.-J. J. Chem. Phys. 99:1993;5219.
53. Szalay P., Gauss J. J. Chem. Phys. 107:1997;9028.
54. Neogrády P., Urban M. Int. J. Quantum Chem. 55:1995;187.
55. Reichardt C. Solvents and Solvent Effects in Organic Chemistry. 1990;VCH, Weihein.
56. Tomasi J., Persico M. Molecular interactions in solution: An overview of methods based on continuous distributions of the solvent. Chem. Rev. 94:1994;2027.
57. Rivail J.L., Rinaldi D. Liquid state quantum chemistry: Computational applications of the polarizable continuum models. Leszczynski J. Computational Chemistry: Review of Current Trends. vol. 1:1996;139 World Scientific, Singapore. (Chapter 4).
58. Cramer C.J., Truhlar D.G. Continuum solvation models. Tapia O., Bertrán J. Solvent Effects and Chemical Reactivity. 1996;1 Kluwer, Dordrecht. Chapter 1.
59. Cramer C.J., Truhlar D.G. Implicit solvation models: Equilibria, structure, spectra, and dynamics. Chem. Rev. 99:1999;2161.
60. Adamo C., Cossi M., Rega N., Barone V. New computational strategies for the quantum mechanical study of biological systems in condensed phases. Eriksson L.A. Theoretical Biochemistry: Processes and Properties of Biological Systems. Theoretical and Computational Chemistry. vol. 9:2001;467 Elsevier Science, Amsterdam. Chapter 12.
61. Miertuš S., Scrocco E., Tomasi J. Electrostatic interaction of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects. Chem. Phys. 55:1981;117.
62. Amovilli C., Barone V., Cammi R., Cancès E., Cossi M., Mennucci B., Pomelli C.S., Tomasi J. Recent advances in the description of solvent effects with the polarizable continuum model. Adv. Quantum Chem. 32:1998;227.
63. Cossi M., Scalmani G., Rega N., Barone V. New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution. J. Chem. Phys. 117:2002;43.
64. Cossi M., Rega N., Scalmani G., Barone V. Polarizable dielectric model of solvation with inclusion of charge penetration effects. J. Chem. Phys. 114:2001;5691.
65. Barone V., Cossi M. Quantum calculations of molecular energies and energy gradients in solution by a conductor solvent model. J. Phys. Chem. A. 102:1998;1995.
66. Barone V., Cossi M., Tomasi J. A new definition of cavities for the computation of solvation free energies by the polarizable continuum model. J. Chem. Phys. 107:1997;3210.
67. Cossi M., Mennucci B., Cammi R. Analytical first derivatives of molecular surface with respect to nuclear coordinates. J. Comput. Chem. 17:1996;57.
68. Huzinaga S., Cantu A.A. Theory of separability of many-electron systems. J. Chem. Phys. 55:1971;5543.
69. McWeeny R. Methods of Molecular Quantum Mechanics. second ed. 1989;Academic Press, London.
70. Huzinaga S., Seijo L., Barandiarán Z., Klobukowski M. The ab initio model potential method. Main group elements. J. Chem. Phys. 86:1987;2132.
71. +. J. Chem. Phys. 89:1988;5739.
72. Seijo L., Barandiarán Z. Leszczynski J. Computational Chemistry: Reviews of Current Trends. vol. 4:1999;55 World Scientific, Singapore.
73. Barandiarán Z., Seijo L. The ab initio model potential method. Cowan-Griffin relativistic core potentials and valence basis sets from Li (z=3) to La (z=57). Can. J. Chem. 70:1992;409.
74. Rakowitz F., Marian C.M., Seijo L., Wahlgren U. Spin-free relativistic no-pair ab initio core model potentials and valence basis sets for the transition metal elements Sc to Hg. Part I. J. Chem. Phys. 110:1999;3678.
75. Paulovic J., Nakajima T., Hirao K., Seijo L. Third-order Douglas-Kroll ab initio model potential for actinide elements. J. Chem. Phys. 117:2002;3597.
76. 2. J. Chem. Phys. 102:1995;5368.
77. Ryde U. The coordination of the catalytic zinc ion in alcohol dehydrogenase studied by combined quantum-chemical and molecular mechanics calculations. J. Comput.-Aid. Mol. Design. 10:1996;153.
78. Ryde U., Olsson M.H.M. Structure, strain, and reorganisation energy of blue-copper models in the protein. Int. J. Quantum Chem. 81:2001;335-347.
79. Ryde U., Olsen L., Nilsson K. Quantum chemical geometry optimisations in proteins using crystallographic raw data. J. Comput. Chem. 23:2002;1058-1070.
80. Svensson M., Humbel S., Froese R.D.J., Matsubara T., Sieber S., Morokuma K. Oniom: A multilayered integrated MO. + MM method for geometry optimizations and single point energy predictions J. Phys. Chem. 100:1996;19357.
81. D.A. Case, D.A. Pearlman, J.W. Caldwell, T.E.C. III, J. Wang, W.S. Ross, C.L. Simmerling, T.A. Darden, K.M. Merz, R.V. Stanton, A.L. Cheng, J.J. Vincent, M. Crowley, V. Tsui, H. Gohlke, R.J. Radmer, Y. Duan, J. Pitera, I. Massova, G.L. Seibel, U.C. Singh, P.K. Weiner, P.A. Kollman, Amber Version 7, University of California, San Francisco, USA, 2002.
82. R.A. Engh, R. Huber, Accurate bond and angle parameters for X-ray protein structure refinement A 47 (1991) 392-400.
83. Wallqvist A., Karlström G. A new non-empirical force field for computer simulations. Chem. Scripta. 29A:1989;131.
84. Wallqvist A., Ahlström P., Karlström G. A new intermolecular energy calculation scheme: Applications to potential surface and liquid properties of water. J. Phys. Chem. 94:1990;1649.
85. Åstrand P.-O., Karlström G. Local polarizability calculations with localized orbitals in the uncoupled Hartree-Fock approximation. Mol. Phys. 77:1992;143.
86. Brdarski S., Karlström G. Modeling of the exchange repulsion energy. J. Phys. Chem. A. 102:1998;8182-8192.
87. G. Karlström, On the evaluation of intermolecular potentials, in: P.T. van Duijnen, W.C. Nieuwpoort (Eds.), Proc. of Fifth Seminar on Computational Methods in Quantum Chemistry, Max-Plank-Institut für Physik und Astrophysik; Institut für Astrophysik, Karl-Schwarzschild-Strasse 1, 857 40 arching bei München, Deutschland, Lab. of Chem. Phys., Univ. of Gronningen, Nijenborgh 16, 9747 AG Gronningen, The Netherlands, 1981, p. 353.
88. Karlström G. Local polarizabilities in molecules, based on ab initio in Hartree-Fock calculations. Theor. Chim. Acta. 60:1982;535.
89. Engkvist O., Åstrand P.-O., Karlström G. Accurate intermolecular potentials obtained from molecular wave functions: Bridging the gap between quantum chemistry and molecular simulations. Chem. Rev. 106:2000;4087.
90. 2 Modeling Environment, Release 4.0, 1999.
91. Schaftenaar G., Noordik J. Molden: a pre- and post-processing program for molecular and electronic structures. J. Comput.-Aided Mol. Design. 14:2000;123-134.
92. J. Nieplocha, J. Ju, M.K. Krishnan, B. Palmer, V. Tipparaju, The Global Arrays User's Manual, Pacific Northwest National Laboratory Technical Report Number PNNL-13130, 2002.
93. J.W. Krogh, R. Lindh, P. Malmqvist, B.O. Roos, V. Veryazov, P. Widmark, MOLCAS Programmer's Guide, Dept. of Theor. Chem., Chem. Center, Univ. of Lund, P.O.B. 124, S-221 00 Lund, Sweden, Lund, 2003.
94. Roos B.O., Fülscher M.P., Malmqvist P.-Å., Merchán M., Serrano-Andrés L. Theoretical studies of electronic spectra of organic molecules. Langhoff S.R. Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, Understanding Chem. React. 1995;357-438 Kluwer Academic Publishers, Dordrecht, The Netherlands.
95. Roos B.O., Andersson K., Fülscher M.P., Malmqvist P.-Å., Serrano-Andrés L., Pierloot K., Merchán M. Multiconfigurational perturbation theory: Applications in electronic spectroscopy. Prigogine I., Rice S.A. Advances in Chemical Physics: New Methods in Computational Quantum Mechanics. vol. XCIII:1996;219-332 John Wiley & Sons, New York.
96. Roos B.O., Malmqvist P.-Å., Gagliardi L. Heavy element quantum chemistry - the multiconfigurational approach. Brändas E., Kryachko E. Fundamental Perspectives in Quantum Chemistry. 2002;Kluwer Academic Publishers, Dordrecht, Netherlands.