期刊
CHEMICAL PHYSICS LETTERS
卷 367, 期 5-6, 页码 730-736出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(02)01629-9
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A new procedure for evaluating energy gradients in a singularity-free manner is presented for use in the SAC/SAC-C1 program in which computational dimensions are reduced by the perturbation selection method. The singularity in the energy gradients stemming from a breakdown of the unitary invariance is effectively removed by the minimum orbital-deformation (MOD) method proposed in the previous study. All calculations can be done analytically via new two sets of linear equations combined with the coupled-perturbed Hartree-Fock method. Geometry optimizations for malonaldehyde in the ground and lowest singlet excited states are performed by the new method. (C) 2002 Published by Elsevier Science B.V.
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