Integrals for fully correlated Gaussians in relative coordinates

被引:8
|
作者
Harris, FE [1 ]
Monkhorst, HJ
机构
[1] Univ Utah, Dept Phys, Salt Lake City, UT 84112 USA
[2] Univ Florida, Quantum Theory Project, Gainesville, FL 32611 USA
关键词
correlated Gaussian integrals;
D O I
10.1002/qua.20794
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
This article considers the integrals needed in energy computations on Coulombic systems using many-particle basis functions that are products of Gaussians in all the relative coordinates r(ij). The formulas presented are applicable to systems with arbitrary numbers of particles and with wave functions containing arbitrary nonnegative powers of all the r(ij)(2). Recursive procedures for evaluating the integrals are also given, and graph-theoretic representations are provided for multinomials entering the formulation. (c) 2005 Wiley Periodicals, Inc.
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页码:54 / 64
页数:11
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