𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Decoupled Hartree–Fock methods. I. Calculations for atoms with orthogonalized orbitals

✍ Scribed by G. Náray-Szabó


Publisher
John Wiley and Sons
Year
1972
Tongue
English
Weight
271 KB
Volume
6
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Approximate valence-shell electron unres
✍ D. N. Nanda; P. T. Narasimhan 📂 Article 📅 1974 🏛 John Wiley and Sons 🌐 English ⚖ 780 KB

## Abstract A modified INDO procedure has been used to calculate the proton hyperfine splittings in benzyl and the isoelectronic anilino, phenoxy and 2‐azabenzyl as well as 2‐ and 3‐thenyl radicals. The present procedure differentiates between __s__‐, __p__‐ and __d__‐orbitals on an atom in estimat

Exact-exchange Hartree–Fock calculations
✍ C. Pisani; R. Dovesi 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 900 KB

## Abstract A scheme is presented for performing linear‐combination‐of‐atomic‐orbitals (LCAO) self‐consistent‐field (SCF) __ab initio__ Hartree–Fock calculations of the electronic structure of periodic systems. The main aspects which characterize the present method are (i) a thorough discussion of

Half-Projected and Projected Hartree-Foc
✍ Yves G. Smeyers; L. Doreste-Suarez 📂 Article 📅 1973 🏛 John Wiley and Sons 🌐 English ⚖ 552 KB

## Abstract The half‐projected Hartree‐Fock function (HPHF) for singlet states is defined as a linear combination of two Slater determinants, which contains only spin eigenfunctions with even quantum number. Using a self‐consistent procedure based on the generalized Brillouin's theorem, the RHF, HP

Spin-orbit effects on structures of clos
✍ Han, Young-Kyu; Bae, Cheolbeom; Lee, Yoon Sup; Lee, Sang Yeon 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 173 KB

We have implemented geometry optimization using an analytic Ž . gradient to a two-component Kramers' restricted Hartree᎐Fock KRHF method for polyatomic molecules with closed-shell configurations. The KRHF method is a Hartree᎐Fock method based on relativistic effective core potentials with effective