article
Analytic MP2 frequencies without fifth-order storage. Theory and application to bifurcated hydrogen bonds in the water hexamer
Chemical Physics Letters · 1994 · Vol. 220(1-2) · pp. 122–128
Martin Head‐Gordon✉(University of California, Berkeley)Teresa Head‐Gordon(Lawrence Berkeley National Laboratory)
Advanced Chemical Physics StudiesMolecular Spectroscopy and StructureSpectroscopy and Quantum Chemical StudiesRandom hexamerHydrogen bondOrder (exchange)ComputationBond orderChemistryCluster (spacecraft)MoleculeObstacleComputational chemistry
Funding
- National Science Foundation
- U.S. Department of Energy
- Division of Chemistry
Citations
915
FWCI
1.53
field-weighted impact
References
28
Percentile
80%
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Citations per year
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References
MP2 energy evaluation by direct methods
Chemical Physics Letters · 1988 · 2,777 citations
Semi-direct algorithms for the MP2 energy and gradient
Chemical Physics Letters · 1990 · 1,319 citations
A direct MP2 gradient method
Chemical Physics Letters · 1990 · 1,833 citations
An algorithm for the location of transition states
Journal of Computational Chemistry · 1986 · 1,493 citations
Avoiding the integral storage bottleneck in LCAO calculations of electron correlation
Chemical Physics Letters · 1989 · 765 citations
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