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A new method for large-scale Cl calculations

โœ Scribed by B. Roos

Publisher
Elsevier Science
Year
1972
Tongue
English
Weight
791 KB
Volume
15
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

A NEW METHOD FOR LARGE-SCALE CI CALCULATIONS

A new method for obtaining the coefficients in a fv.rgc CI expansion is pmpnsed. Instead flf consfructing an intcrxtlon matrix, the expansion coefficients ;1~e obtained directly from the list of two-electron integrals by means of 3n iterative procedure. At present, the me&ad can bc applied to systems with a closed-shell ground state inciuding all singfy and doubly exited canfigumtions. The number oi terms used in the expansion of the wavefunction may be as large 3s 104-iOs. Wavefunctions for NH3 wit% 4336 and Hz0 with 2458 configurations arc prescnteb as test cases.

1. Method

The basis for att Cf c&ulations is a set of one.

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