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- W2024843945 abstract "A new method for the solution of the coupled perturbed Hartree-Fock equations is outlined which avoids the four-index transformation of electron repulsion integrals. This allows the extension of analytic energy second derivative methods to large molecular systems. The new approach has been implemented for both closed- and open-shell molecules and a number of test cases considered, including as many as 96 contracted gaussian basis functions. The time required for the determination of all cartesian force constants varies from 8% to 65% of that required for analytic gradient techniques." @default.
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- W2024843945 date "1983-08-01" @default.
- W2024843945 modified "2023-10-16" @default.
- W2024843945 title "Analytic second derivative techniques for self-consistent-field wave functions. A new approach to the solution of the coupled perturbed hartree-fock equations" @default.
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- W2024843945 doi "https://doi.org/10.1016/0166-1280(83)85019-2" @default.
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