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Recent developments in the PQS program
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DOI：10.1002/wcms.80.png)
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摘要
En 中文
An overview of the PQS quantum chemistry suite is presented, with emphasis on recent developments and features that are unique to the program. The capabilities of the program, in particular the parallel implementation, are briefly described. Topics discussed in more detail are coupled-cluster and other high-level correlation methods, second-order MollerPlesset perturbation theory for large molecules, the Fourier transform Coulomb method, geometry optimization, in particular constrained and enforced geometry optimization, and properties such as vibrational circular dichroism, scaled quantum mechanical force fields, spin densities, and spatially modulated polarizabilities. (c) 2011 John Wiley & Sons, Ltd.
Keyword:
TRANSFORM COULOMB METHOD
VIBRATIONAL CIRCULAR-DICHROISM
ENFORCED STRUCTURAL-CHANGES
DENSITY-FUNCTIONAL THEORY
CANONICAL MP2 ENERGIES
GEOMETRY OPTIMIZATION
FORCE-CONSTANTS
AB-INITIO
EFFICIENT CALCULATION
ARRAY FILES
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W
IF:
27
论文数:
668
被引数:
1.2W
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