The restricted active space self-consistent-field method, implemented with a split graph unitary group approachMALMQVIST, P.-Å; RENDELL, A; ROOS, B. O et al.Journal of physical chemistry (1952). 1990, Vol 94, Num 14, pp 5477-5482, issn 0022-3654Conference Paper

SCF study of mode selectivity in the unimolecular dissociation of formaldehydeSCHATZBERGER, R; HALEVI, E. A; MOISEYEV, N et al.Journal of physical chemistry (1952). 1985, Vol 89, Num 22, pp 4691-4695, issn 0022-3654Article

Influence of dispersed particles on the kinetic and elastic properties of heterogeneous materialsGEL'D, P. V; LYUBIMTSEVA, E. M; MITYUSHOV, E. A et al.Inorganic materials. 1995, Vol 31, Num 8, pp 1020-1023, issn 0020-1685Article

Gaussian basis sets for transition metals of the second seriesVEILLARD, A; DEDIEU, A.Theoretica chimica acta. 1984, Vol 65, Num 3, pp 215-218, issn 0040-5744Article

An iterative transfer perturbation method and its application to the interaction between a polymer and a small moleculeIMAMURA, A; AOKI, Y.Chemical physics letters. 1986, Vol 130, Num 5, pp 390-394, issn 0009-2614Article

Electronic structures of polyacenacene and polyphenanthrophenanthrene. Design of one-dimensional graphiteTANAKA, K; KOIKE, T; UEDA, K et al.Synthetic metals. 1985, Vol 11, Num 2, pp 61-73, issn 0379-6779Article

Spin-spin coupling constants in ethylene: equilibrium valuesSAN FABIAN, J; CASANUEVA, J; DIEZ, E et al.Chemical physics letters. 2002, Vol 361, Num 1-2, pp 159-168, issn 0009-2614Article

Bis(methylene)phosphorane and related compounds : electrocyclization to ring systemsSCHOELLER, W. W; BUSCH, T.Chemische Berichte. 1992, Vol 125, Num 6, pp 1319-1323, issn 0009-2940Article

An MCSCF study of the electric properties of the Be atomPLUTA, T; KURTZ, J.H. A.Chemical physics letters. 1992, Vol 189, Num 3, pp 255-258, issn 0009-2614Article

The MC SCF problem and simulated annealing strategy of global minimizationDUTTA, P; BHATTACHARYYA, S. P.Chemical physics letters. 1992, Vol 199, Num 1-2, pp 169-175, issn 0009-2614Article

On the bonding in Mn₂⁺BAUSCHLICHER, C. W. JR.Chemical physics letters. 1989, Vol 156, Num 1, pp 95-99, issn 0009-2614Article

Photoionization of magnesiumFROESE FISCHER, C; SAHA, H. P.Canadian journal of physics (Print). 1987, Vol 65, Num 7, pp 772-776, issn 0008-4204Article

A comparison of the bonding in Cr(NO)₄ and Ni(CO)₄BAUSCHLICHER, C. W. JR; SIEGBAHN, P. E. M.The Journal of chemical physics. 1986, Vol 85, Num 5, pp 2802-2807, issn 0021-9606Article

Frequency-dependent polarizabilities and first hyperpolarizabilities of H₂OYI LUO; ÅGREN, H; VAHTRAS, O et al.The Journal of chemical physics. 1993, Vol 98, Num 9, pp 7159-7164, issn 0021-9606Article

The cope rearrangement revisitedDUPUIS, M; MURRAY, C; DAVIDSON, E. R et al.Journal of the American Chemical Society. 1991, Vol 113, Num 26, pp 9756-9759, issn 0002-7863Article

Self-consistent-field (SCF) and multiconfiguration (MC) Hartree-Fock (HF) methods in atomic calculations: numerical integration approachesFROESE FISCHER, C.Computer physics reports. 1986, Vol 3, Num 5, pp 273-325, issn 0167-7977Serial Issue

A first step to the rational design of an organometallic catalyst: Rh_xH_ySn_z(CH₃)_nJUBERT, A. H; MICHELINI, M. C; ESTIU, G. L et al.Catalysis letters. 1997, Vol 46, Num 3-4, pp 241-247, issn 1011-372XArticle

Monte Carlo-self consistent field study of the symmetrical models of polyelectrolytesVORONTSOV-VELYAMINOV, P. N; LYUBARTSEV, A. P.Molecular simulation. 1992, Vol 9, Num 4, pp 285-306, issn 0892-7022Article

Atomic structure of the Si(001)-(2×1) surfaceBATRA, I. P.Physical review. B, Condensed matter. 1990, Vol 41, Num 8, pp 5048-5054, issn 0163-1829Article

Molecular identities in first-principles self-consistent-field band electronic structures of the organic superconducting salts β-(BEDT-TTF)₂X (X^-=I₃^-, IBr₂^-)KASOWSKI, R. V; MYUNG-HWAN WHANGBO.Inorganic chemistry (Print). 1990, Vol 29, Num 3, pp 360-362, issn 0020-1669Article

Second-order perturbation theory with a CASSCF reference functionANDERSSON, K; MALQVIST, P.-Å; ROOS, B. O et al.Journal of physical chemistry (1952). 1990, Vol 94, Num 14, pp 5483-5488, issn 0022-3654Conference Paper

Why does the Aitken extrapolation often help to attain convergence in self-consistent field calculations?CIOSLOWSKI, J.The Journal of chemical physics. 1988, Vol 89, Num 4, pp 2126-2127, issn 0021-9606Article

Multiple stationary point representations in MC SCF calculationsGOLAB, J. T; YEAGER, D. L; JØRGENSEN, P et al.Chemical physics. 1985, Vol 93, Num 1, pp 83-100, issn 0301-0104Article

Distribution of energy level spacing for the self-consistent-field approximation of vibrational motionMOISEYEV, N.Chemical physics letters. 1985, Vol 119, Num 5, pp 388-392, issn 0009-2614Article

Royden's method for self-consistent field convergence accelerationSRIVASTAVA, G. P.Journal of physics. A, mathematical and general. 1984, Vol 17, Num 6, pp L317-L321, issn 0305-4470Article