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Use of noncanonical orbitals in many-body perturbation theory

✍ Scribed by Keith McDowell

Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
441 KB
Volume
19
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

A formalism for dealing with noncanonical Hartree–Fock spin orbitals is presented within the framework of many‐body perturbation theory. A test calculation on the planar methyl radical is carried out which displays certain features of open‐shell calculations and which demonstrates the viability of using noncanonical spin orbitals. Results are found to be in good agreement with a previous configuration interaction calculation.

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