A fixed core Hartree-Fock program for calculating bound and continuum orbitals

Kramers' unrestricted Hartree–Fock and s

Kramers' unrestricted Hartree–Fock and second-order Møller–Plesset perturbation methods using relativistic effective core potentials with spin–orbit operators: Test calculations for HI and CH3I

✍ 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