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Gauge-invariant atomic orbital calculations of intramolecular chemical shifts due to molecular fragments

โœ Scribed by R.M. Aminova

Book ID
119117293
Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
550 KB
Volume
183
Category
Article
ISSN
0166-1280

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