## Abstract We present the parallel version of a previous serial algorithm for the efficient calculation of canonical MP2 energies (Pulay, P.; Saebo, S.; Wolinski, K. Chem Phys Lett 2001, 344, 543). It is based on the Saebo–Almlöf direct‐integral transformation, coupled with an efficient prescreeni
An efficient matrix algorithm for the calculation of the gradient of the conformational energy of polymer chains
✍ Scribed by C Schmieg; P.C Hägele; L.M Beck
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 462 KB
- Volume
- 48
- Category
- Article
- ISSN
- 0021-9991
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract We comment on the paper [Song et al., J. Comput. Chem. 2009, 30, 399]. and discuss the efficiency of the orbital optimization and gradient evaluation in the Valence Bond Self Consistent Field (VBSCF) method. We note that Song et al. neglect to properly reference Broer et al., who publis
## Abstract In this article an algorithm is proposed to efficiently perform the uniform sampling of an iso‐energy surface corresponding to a fixed potential energy __U__ of a molecular system, and for calculating averages of certain quantities over microstates having this energy (microcanonical ave