Premium
Analytical Hartree–Fock gradients for periodic systems
Author(s) -
Doll K.,
Saunders V. R.,
Harrison N. M.
Publication year - 2001
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/1097-461x(2001)82:1<1::aid-qua1017>3.0.co;2-w
Subject(s) - hartree–fock method , periodic system , physics , code (set theory) , statistical physics , mathematical physics , computational chemistry , chemistry , quantum mechanics , mathematical analysis , mathematics , computer science , set (abstract data type) , programming language
Abstract We present the theory of analytical Hartree–Fock gradients for periodic systems 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 systems periodic in 0, 1, 2, or 3 dimensions. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 82: 1–13, 2001