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Generalized molecular field calculations of critical properties

✍ Scribed by R.E. Mills

Book ID
107985115
Publisher
Elsevier Science
Year
1969
Tongue
English
Weight
161 KB
Volume
29
Category
Article
ISSN
0375-9601

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πŸ“œ SIMILAR VOLUMES

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We have developed a program for analytically calculating ## Ž . magnetizabilities for close-shell systems at the self-consistent-field SCF level using Ž . gauge-invariant atomic orbitals GIAOs . The GIAOs integral formulas are derived from our extended Obara᎐Saika recurrence formulas. The GIAO᎐SC

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Completeness condltlons have been appkd III thz theory of molecular magnetrc properttes to determme the best gauge for a given basis set They can smukly be used to optmuse the basis for a fLxed gauge orlgm Test results mdlclte that the gauge dependence of the calculated properties can be slgmfkantly