Werner, Hans-Joachim and Knowles, Peter J. and Knizia, Gerald and Manby, Frederick R. and Schuetz, Martin (2012) Molpro: a general-purpose quantum chemistry program package. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2 (2). pp. 242-253. ISSN 1759-0876
Full text not available from this repository. (Request a copy)Abstract
Molpro (available at ) is a general-purpose quantum chemical program. The original focus was on high-accuracy wave function calculations for small molecules, but using local approximations combined with explicit correlation treatments, highly accurate coupled-cluster calculations are now possible for molecules with up to approximately 100 atoms. Recently, multireference correlation treatments were also made applicable to larger molecules. Furthermore, an efficient implementation of density functional theory is available. (c) 2011 John Wiley & Sons, Ltd.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | MULTIREFERENCE PERTURBATION-THEORY; ANALYTICAL ENERGY GRADIENTS; COUPLED-CLUSTER THEORY; ELECTRON CORRELATION METHODS; CONFIGURATION-INTERACTION CALCULATIONS; DENSITY FITTING APPROXIMATIONS; LOCAL CORRELATION METHODS; REFERENCE WAVE-FUNCTIONS; AB-INITIO CALCULATION; TRIPLES CORRECTION T; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz |
| Depositing User: | Petra Gürster |
| Date Deposited: | 11 May 2020 06:50 |
| Last Modified: | 11 May 2020 06:50 |
| URI: | https://pred.uni-regensburg.de/id/eprint/19191 |
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