✦ LIBER ✦

The role of Hartree-Fock instability in calculations on electron transitions and polarizability for simple molecules

✍ Scribed by M. M. Mestechkin; A. L. Vul'fov

Book ID: 112362289
Publisher: Springer
Year: 1985
Tongue: English
Weight: 267 KB
Volume: 21
Category: Article
ISSN: 0040-5760
DOI: 10.1007/bf00524318

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Simple derivation of conditions for inst

Simple derivation of conditions for instability in the Hartree–Fock and projected Hartree–Fock schemes

✍ Per–olov Löwdin; Jean–Louis Calais; Jacques M. Calazans 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 626 KB

## Abstract The conditions for instability of solutions of Hartree–Fock and projected Hartree–Fock equations are derived in a form involving finite real symmetric matrices. These conditions are also expressed in terms of the Fock–Dirac density matrix, both at the spin–orbital and at the orbital lev

Hartree—Fock—Slater functions as basis f

Hartree—Fock—Slater functions as basis for one-electron perturbation calculations for molecules: I. Calculation of ground state electric dipole polarizabilities

✍ M. Trsic; T. Ziegler; W.G. Laidlaw 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 554 KB

Comparison of the polarizabilities and h

Comparison of the polarizabilities and hyperpolarizabilities obtained from finite basis set and finite difference Hartree-Fock calculations for diatomic molecules

✍ Kobus, J; Moncrieff, D; Wilson, S 📂 Article 📅 2001 🏛 Institute of Physics 🌐 English ⚖ 120 KB

On the possibility of improving the inte

On the possibility of improving the integral evaluation section in ab initio Hartree–Fock calculations on large molecules

✍ Gunnar Karlström 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 323 KB

## Abstract A modified integral package for evaluation of two‐electron integrals over Gaussian basis functions is described. Modifications are implemented in the MOLECULE program system and are especially suited for the study of large molecules and molecular complexes.

Near Hartree-Fock Calculations on the Gr

Near Hartree-Fock Calculations on the Ground State of the Water Molecule: Energies, Ionization Potentials, Geometry, Force Constants, and One-Electron Properties

✍ Dunning, Thom. H. 📂 Article 📅 1972 🏛 American Institute of Physics 🌐 English ⚖ 789 KB

On the accuracy of the algebraic approxi

On the accuracy of the algebraic approximation in molecular electronic structure calculations: VI. Matrix Hartree - Fock and many-body perturbation theory calculations for the ground state of the water molecule

✍ Moncrieff, D; Wilson, S 📂 Article 📅 1996 🏛 Institute of Physics 🌐 English ⚖ 549 KB