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A spin correction procedure for unrestricted Hartree-Fock and Møller-Plesset wavefunctions for singlet diradicals and polyradicals

✍ Scribed by K. Yamaguchi; F. Jensen; A. Dorigo; K.N. Houk


Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
518 KB
Volume
149
Category
Article
ISSN
0009-2614

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Kramers' unrestricted Hartree–Fock and s
✍ Yong Suk Kim; Sang Yeon Lee; Won Seok Oh; Bo Hyun Park; Young Kyu Han; Su Jin Pa 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 181 KB 👁 1 views

The Kramers' restricted Hartree᎐Fock KRHF and second-order Ž . Møller᎐Plesset perturbation KRMP2 methods using relativistic effective core potentials Ž . RECP with spin᎐orbit operators and two-component spinors are extended to the unrestricted forms, KUHF and KUMP2. As in the conventional unrestrict