Exact solution (within a triple-zeta, double polarization basis set) of the electronic Schrodinger equation for water

被引：110

作者：

Chan, GKL

Head-Gordon, M

机构：

[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England

[2] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94070 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2003年 / 118卷 / 19期

关键词：

D O I：

10.1063/1.1574318

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Using a newly developed density matrix renormalization group algorithm, we have computed exact solutions of the Schrodinger equation for water at two geometries in a basis of 41 orbitals. Calculations of this size cannot be carried out using any other method. We compare our results with high-order coupled cluster and configuration interaction calculations. (C) 2003 American Institute of Physics.

引用

页码：8551 / 8554

页数：4

共 25 条

[11] A NEW DETERMINANT-BASED FULL CONFIGURATION-INTERACTION METHOD
KNOWLES, PJ
HANDY, NC
[J]. CHEMICAL PHYSICS LETTERS, 1984, 111 (4-5) : 315 - 321
[12] VERY LARGE FULL CONFIGURATION-INTERACTION CALCULATIONS
KNOWLES, PJ
[J]. CHEMICAL PHYSICS LETTERS, 1989, 155 (06) : 513 - 517
[13] Accuracy of the density-matrix renormalization-group method
Legeza, O
Fath, G
[J]. PHYSICAL REVIEW B, 1996, 53 (21) : 14349 - 14358
[14] Luchow A, 1997, J CHEM PHYS, V106, P7706, DOI 10.1063/1.473770
[15] Quantum chemistry using the density matrix renormalization group
Mitrushenkov, AO
Fano, G
Ortolani, F
Linguerri, R
Palmieri, P
[J]. JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (15) : 6815 - 6821
[16] Full configuration-interaction and state of the art correlation calculations on water in a valence double-zeta basis with polarization functions
Olsen, J
Jorgensen, F
Koch, H
Balkova, A
Bartlett, RJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1996, 104 (20) : 8007 - 8015
[17] PASSING THE ONE-BILLION LIMIT IN FULL CONFIGURATION-INTERACTION (FCI) CALCULATIONS
OLSEN, J
JORGENSEN, P
SIMONS, J
[J]. CHEMICAL PHYSICS LETTERS, 1990, 169 (06) : 463 - 472
[18] DETERMINANT BASED CONFIGURATION-INTERACTION ALGORITHMS FOR COMPLETE AND RESTRICTED CONFIGURATION-INTERACTION SPACES
OLSEN, J
ROOS, BO
JORGENSEN, P
JENSEN, HJA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (04) : 2185 - 2192
[19] A full-configuration benchmark for the N-2 molecule
Rossi, E
Bendazzoli, GL
Evangelisti, S
Maynau, D
[J]. CHEMICAL PHYSICS LETTERS, 1999, 310 (5-6) : 530 - 536
[20] EXACT SOLUTION (WITHIN A DOUBLE-ZETA BASIS SET) OF THE SCHRODINGER ELECTRONIC EQUATION FOR WATER
SAXE, P
SCHAEFER, HF
HANDY, NC
[J]. CHEMICAL PHYSICS LETTERS, 1981, 79 (02) : 202 - 204

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