Force in scf theories |
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| Authors: | Hiroshi Nakatsuji Katsuya Kanda Teiiro Yonezawa |
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| Institution: | Department of Hydrocarbon Chemistry, Faculty of Engineering, Kyoto University, Kyoto, Japan |
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| Abstract: | A new force approach is reported in which we improve the wavefunction so that the Hellmann-Feynman theorem is satisfied. A sufficient condition for the Hellmann-Feynman theorem to be satisfied is that the basis set includes AO derivatives ?xr/?xrfor any basis xr. Here we test a procedure in which only the first derivative AOs are added to the “parent” AOs. The results are very encouraging. |
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