期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 115, 期 5, 页码 354-360出版社
SPRINGER
DOI: 10.1007/s00214-005-0063-3
关键词
Hartree-Fock; cell gradient; periodic systems; crystal
Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of one- and two-dimensional periodicity. As in most molecular codes, Gaussian type orbitals are used to express the wavefunction. Examples demonstrate that the gradients have a good accuracy.
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