Analytical Hartree-Fock gradients for periodic systems

Authors
Doll, K Saunders, VR Harrison, NM
Citation
K. Doll et al., Analytical Hartree-Fock gradients for periodic systems, INT J QUANT, 82(1), 2001, pp. 1-13
Citations number
35
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
ISSN journal
00207608 → ACNP
Volume
82
Issue
1
Year of publication
2001
Pages
1 - 13
Database
ISI
SICI code
0020-7608(20010305)82:1<1:AHGFPS>2.0.ZU;2-#
Abstract
We present the theory of analytical Hartree-Fock gradients for periodic sys tems as implemented in the code CRYSTAL. We demonstrate how derivatives of the integrals can be computed with the McMurchie-Davidson algorithm. Highly accurate gradients with respect to nuclear coordinates are obtained for sy stems periodic in 0, 1, 2, or 3 dimensions. (C) 2001 John Wiley & Sons, Inc .