Symmetry-adapted perturbation theory calculation of the Ar–H2 intermolecular potential energy surface
The many-body symmetry adapted perturbation theory has been applied to compute the Ar–H2 potential energy surface. Large basis sets containing spdfgh-symmetry orbitals optimized for intermolecul...
The many-body symmetry adapted perturbation theory has been applied to compute the Ar–H2 potential energy surface. Large basis sets containing spdfgh-symmetry orbitals optimized for intermolecul...
Characterization of the 
1A![[script ']](http://scitation.aip.org/servlet/GetImg?key=JCPSA6000098000002001299000001%3A0%3A1%3A28&t=a&d=a)
state of isocyanic acid
Characteristics of the ground electronic state of HNCO have been investigated theoretically in a series of eight ab initio analyses involving qualitative features of the electronic structure, the barr...
Characteristics of the ground electronic state of HNCO have been investigated theoretically in a series of eight ab initio analyses involving qualitative features of the electronic structure, the barr...
Gaussian-2 theory using reduced Møller–Plesset orders
J. Chem. Phys. 98, 1293 (1993); doi:10.1063/1.464297
Issue Date: 15 January 1993
You are not logged in to this journal. Log in
Two variations of Gaussian-2 (G2) theory are presented. In the first, referred to as G2 (MP2) theory, the basis-set-extension energy corrections are obtained at the 2nd order Møller–Plesset (MP2) level and in the second, referred to as G2(MP3) theory, they are obtained at the MP3 level. The methods are tested out on the set of 125 systems used for validation of G2 theory [J. Chem Phys. 94, 7221 (1991)]. The average absolute deviation of the G2(MP2) and G2(MP3) theories from experiment are 1.58 and 1.52 kcal/mol, respectively, compared to 1.21 kcal/mol for G2 theory. The new methods provide significant savings in computational time and disk storage.
The Journal of Chemical Physics is copyrighted by The American Institute of Physics.
| History: | Received 18 September 1992; accepted 1 October 1992 |
| Permalink: |
http://link.aip.org/link/?JCPSA6/98/1293/1 |
| BUY THIS ARTICLE | (US$24) |
|
|
Connotea
CiteULike
del.icio.us
BibSonomy
KEYWORDS and PACS
PERTURBATION THEORY,
GAUSS FUNCTION,
ENERGY,
CORRECTIONS,
MAGNETIC DISKS,
MOLECULES,
TOTAL ENERGY SYSTEMS,
GEOMETRY
- 31.20.Tz
Electronic structure of atoms and molecules: theory Specific calculations and results Electron correlation and CI calculations - YEAR: 1993
RELATED DATABASES
PUBLICATION DATA
0021-9606 (print)
1089-7690 (online)
AIP
REFERENCES (6)
For access to fully linked references, you need to log in.
For access to fully linked references, you need to Log in.
- L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople J. Chem. Phys. 94, 7221 (1991).
- L. A. Curtiss, J. E. Carpenter, K. Ragavachari, and J. A. Pople, J. Chem. Phys. 96, 9030 (1992).
- L. A. Curtiss, K. Raghavachari, P. W. Deutsch, and J. A. Pople, J. Chem. Phys. 95, 2433 (1991);
- J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).
- J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari, and L. A. Curtiss, J. Chem. Phys. 90, 5622 (1989).
- L. A. Curtiss, C. Jones, G. W. Trucks, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 93, 2537 (1990).
L. A. Curtiss, D. Kock, and J. A. Pople, ibid. 95, 4040 (1991);
L. A. Curtiss and J. A. Pople, ibid. 95, 7962 (1991);
B. J. Smith, J. A. Pople, L. A. Curtiss, and L. Radom,
L. A. Curtiss, H. Brand, J. B. Nicholas, and L. E. Iton,
N. L. Ma, B. J. Smith, J. A. Pople, and L. Radom,
