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Comment on the use of the augmented matrix in MCSCF theory

✍ Scribed by David R. Yarkony

Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
122 KB
Volume
77
Category
Article
ISSN
0009-2614

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✦ Synopsis

The uugriented matra (AII) approach to the solution of the system of linear equations occurtung in second-order MCSCI theory is discussed It is shown that the All upproach provides a damped solution to this system of equations which eliminstes the sppropride number of negatre eigenvalues of the hessian and that the intermed ate normalization is appropriate tor the eigenvector of the All

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