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335. MULTIBOND (Version A): Ab Initio Multistructure
Valence-Bond Calculational System
by G. G. Balint-Kurti and R. N. Yardley, School of Chemistry, Bristol University, Bristol, England MULTIBOND (Version A) is a program for performing an ab initio multistructure valence-bond calculation. It is written entirely in FORTRAN IV and is modular in its composition. The program evaluates the Hamiltonian and overlap matrices between nonorthogonal valence-bond structures and makes no approximations in the process. All the electrons are correctly taken into account and all the necessary integrals are evaluated. The program is written for use on the IBM 370 or ICL system 4 ranges of computers. In the present version of the program, the atomic orbitals are expanded as linear combinations of Gaussian orbitals.The molecular integrals are evaluated using a modified version of the integral evaluation part of IBMOL (version 1A) by D. R. Davies and E. Clementi (QCPE 92). This integral package could easily be replaced by one of the better ones now available (QCPE 238 or 236). The information needed to interface these packages with the present program is given in the write-up. The program in its present form is best suited to calculations on diatomic or triatomic molecules. FORTRAN IV (IBM) Lines of Code: 8189 Recommended Citation: G. G. Balint-Kurti and R. N. Yardley, QCPE 11, 335 (1977). |