Abstract
The multiconfiguration Hartree-Fock method (MC SCF) is examined for a superposition of a reference determinant ¦φ> containing all singly and doubly excited configurations. The gradients of the energy functional have been calculated for the singlet states. Pulay's method has been used in identifying the minimum. Calculations on the ground term A1 and excited term B1 for H2O in various bases indicate that the MC SCF procedure of the type considered is the most important when the contribution from ¦φ> is predominant. A realization is given for the superoperator configuration-interaction algorithm, which enables one to use an ES-1035 computer to calculate the ground state of the water-molecule dimer with 38,700 configurations.
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Read at the Seventh All-Union Seminar on Nonempirical Computational Quantum Chemistry (Chernogolovka, 1985).
Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 23, No. 1, pp. 1–10, January–February, 1987.
We are indebted to A. V. Nemukhin for discussion and advice.
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Luzanov, A.V., Klimko, G.T. & Vul'fov, A.L. The multiconfiguration SCF method and large-scale configuration interaction in calculations for the A1 and B1 states of the water molecule. Theor Exp Chem 23, 1–9 (1987). https://doi.org/10.1007/BF00534969
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DOI: https://doi.org/10.1007/BF00534969