Ab initio SCF calculations on [V10O28]6−: A benchmark for the classical calculation and processing of molecular integrals on large Gaussian basis sets |
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Authors: | Marie-Madeleine Rohmer Ren Ernenwein Michel Ulmschneider Roland Wiest Marc Benard |
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Institution: | Marie-Madeleine Rohmer,René Ernenwein,Michel Ulmschneider,Roland Wiest,Marc Benard |
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Abstract: | A vector efficient implementation of the McMurchie and Davidson algorithm for the calculation of one- and two-electron molecular integrals is presented, as available in the Cray version of the ASTERIX program system. The implementation and performance of a vector-oriented strategy for the generation and processing of the P supermatrix is also discussed. This program system has been applied to the ab initio SCF computation of the ground-state wave function for the V10O28]6? ion, with a basis set of triple-zeta quality for the valence shell of oxygen generating 1404 GTOS and 574 CGTOS for the complete system. The performance and the bottlenecks of the integral calculation are discussed as a function of the integral classes. Two-dimensional maps of the electrostatic potential are presented for this molecule and compared to experimental information about proton fixation. |
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