Experimental study of the O–H ring vibrations of the methanol trimer
The O–H ring vibrations of the methanol trimer have been measured employing molecular beam depletion spectroscopy in combination with mass spectrometric detection and kinematic size selection. Th...
The O–H ring vibrations of the methanol trimer have been measured employing molecular beam depletion spectroscopy in combination with mass spectrometric detection and kinematic size selection. Th...
Vibrational relaxation of a polyatomic solute in a polyatomic supercritical fluid near the critical point
Vibrational lifetimes and absorption spectra of the asymmetric CO stretching mode (~1990 cm–1) of W(CO)6 in supercritical CO2 are reported as functions of solvent density and temperature. Close t...
Vibrational lifetimes and absorption spectra of the asymmetric CO stretching mode (~1990 cm–1) of W(CO)6 in supercritical CO2 are reported as functions of solvent density and temperature. Close t...
A linear scaling method for Hartree–Fock exchange calculations of large molecules
J. Chem. Phys. 105, 8969 (1996); doi:10.1063/1.472627
Issue Date: 15 November 1996
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We introduce the near-field exchange method for calculating Hartree–Fock exchange in time scaling near-linearly with system size. Benchmarks on polyglycine chains, water clusters, and diamond pieces show that microhartree accuracy and substantial speedups (up to 10×) over traditional calculations can be obtained for electrically insulating systems larger than 300 atoms. ©1996 American Institute of Physics.
| History: | Received 8 July 1996; accepted 10 September 1996 |
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http://link.aip.org/link/?JCPSA6/105/8969/1 |
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KEYWORDS and PACS
HARTREE–,
FOCK METHOD,
MOLECULAR CLUSTERS,
GLYCINE,
WATER,
SCALING,
EXCHANGE INTERACTIONS,
DIAMONDS,
CALCULATION METHODS,
DENSITY FUNCTIONAL METHOD,
ALGORITHMS,
CHARGE DISTRIBUTION
- 31.15.Md
Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Perturbation theory - 31.15.Ew
Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Density-functional theory - 31.15.Ne
Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Self-consistent-field methods - YEAR: 1996
RELATED DATABASES
PUBLICATION DATA
0021-9606 (print)
1089-7690 (online)
AIP
REFERENCES (15)
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- The water clusters are identical to those described in Ref. 9, and the graphene sheets and diamond pieces are identical to those described in Ref. 7.
- M. J. Frisch et al., GAUSSIAN 95, Development Version (Revision D.2), Gaussian, Inc., Pittsburgh, PA, 1996.
- D. A. Boese and G. E. Scuseria (in preparation).
- O. Treutler and R. Ahlrichs, J. Chem. Phys. 102, 346 (1995).
