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Semidirect MP2 gradient evaluation on workstation computers: The MPGRAD program
Abstract
A semidirect implementation of the closed‐shell MP2 gradient for efficient use on workstation computers is presented. The approach is based on the algorithm proposed by Frisch and coworkers but includes several modifications to reduce disk storage requirements and exploits nonabelian point group symmetry. The performance of the resulting program MPGRAD (BIOSYM Corp., San Diego, CA) is demonstrated in applications to the molecules [AlSi(CH 3)3]4 and ferrocene. The largest calculation involved 492 basis functions and was carried out on IBM RS/6000 workstations with memory sizes of 32 and 128 Mb. The ratio of CPU to wallclock time exceeds 90% in all typical applications. © 1993 John Wiley & Sons, Inc.
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Cites
The [18] all-carbon molecule: cumulene or polyacetylene?
Parasuk, V., Almlof, J., & Feyereisen, M. W. (1991) · Journal of the American Chemical Society · doi:10.1021/ja00003a052 · Cited by 146
Cited by
Weigend, F., & Ahlrichs, R. (2005) · Physical Chemistry Chemical Physics · doi:10.1039/b508541a · Cited by 30,598
Self-citationWeigend, F. (2002) · Physical Chemistry Chemical Physics · doi:10.1039/b204199p · Cited by 1,437
Molecular tests of the random phase approximation to the exchange-correlation energy functional
Furche, F. (2001) · Physical Review B · doi:10.1103/physrevb.64.195120 · Cited by 455
Møller–Plesset perturbation theory: from small molecule methods to methods for thousands of atoms
Cremer, D. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.58 · Cited by 274
Semidirect algorithms for third‐order electron propagator calculations
Zakrzewski, V. G., & Ortiz, J. V. (1995) · International Journal of Quantum Chemistry · doi:10.1002/qua.560530602 · Cited by 260
Metadata
- Authors
- Haase, F., & Ahlrichs, R.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 1993-08
- Volume
- 14
- Issue
- 8
- Pages
- 907-912
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W1966776412
- Cited by
- 181
- References
- 1
- FWCI
- 5.89
- Type
- journal article
- Language
- en
- Open access
- closed
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