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Numerical method for the open-shell restricted hartree–fock density-matrix direct calculation

✍ Scribed by M. M. Mestechkin

Publisher
John Wiley and Sons
Year
1985
Tongue
English
Weight
519 KB
Volume
27
Category
Article
ISSN
0020-7608

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Analytic energy gradients for open-shell
Analytic energy gradients for open-shell coupled-cluster singles and doubles (CCSD) calculations using restricted open-shell Hartree—Fock (ROHF) reference functions
✍ Jürgen Gauss; Walter J. Lauderdale; John F. Stanton; John D. Watts; Rodney J. Ba 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 768 KB

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,