An efficient atomic orbital based second-order Moller-Plesset gradient program
by Saebo, S.; Baker, J.; Wolinski, K.; Pulay, P.
Based on the orbital-invariant atomic orbital formulation of the MP2 (Moller-Plesset second-order perturbation theory) energy and gradient [P. Pulay and S. Saebl, Theor. Chim. Acta 69, 357 (1986)], we have derived and programmed detailed working equations for closed-shell MP2 gradients. The orbital-invariant form avoids the difficulties of other formulations with frozen orbitals, and allows the use of arbitrary occupied orbitals, an important consideration for local correlation theories, although the present program uses canonical molecular orbitals. The atomic orbital formulation offers savings both in storage and computer time. Test calculations on systems containing up to similar to100 atoms and similar to1000 basis functions, performed on a single personal computer, are reported. Parallelization of the code is underway.
- Journal
- Journal of Chemical Physics
- Volume
- 120
- Issue
- 24
- Year
- 2004
- Start Page
- 11423-11431
- URL
- https://dx.doi.org/10.1063/1.1752880
- ISBN/ISSN
- 1089-7690; 0021-9606
- DOI
- 10.1063/1.1752880