期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 112, 期 5-6, 页码 394-402出版社
SPRINGER
DOI: 10.1007/s00214-004-0595-y
关键词
Hartree-Fock; gradient; cell parameter; CRYSTAL
Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of three-dimensional periodicity. The code is based on Gaussian-type orbitals, and the summation of the Coulomb energy is performed with the Ewald method. It is shown that a high accuracy of the cell gradient can be achieved.
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