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Hartree–Fock High-Precision Analytical Functions of Open-Shell Atoms

✍ Scribed by Yu. B. Malykhanov; V. V. Meshkov

Book ID
110343834
Publisher
SP MAIK Nauka/Interperiodica
Year
2002
Tongue
English
Weight
89 KB
Volume
43
Category
Article
ISSN
0022-4766

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The theory of analytic energy gradients for the open-shell single and double excitation coupled-cluster (CCSD) method based on restricted open-shell Hartrce-Fock (ROHF) reference functions is presented. The new CCSD gradient method is applied to the dissociation of the 'A" state of formaldehyde (CH,