𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Calculation of ESR coupling constants by means of the unrestricted Hartree-Fock method

✍ Scribed by Hendrik F Hameka; Almon G Turner

Publisher
Elsevier Science
Year
1985
Weight
608 KB
Volume
64
Category
Article
ISSN
0022-2364

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Unrestricted Hartree—Fock calculation of
Unrestricted Hartree—Fock calculation of force constants and vibrational frequencies of the HCO radical
✍ P. Botschwina 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 453 KB

UHk SCF ulculations with ZI medium-sized basis set of gaussian lobe functions have been performed on the ground state of the X0 Ladical. All the harmonic and the diagonal cubic force constants have been calculated by thb force method of Pulay. From the force constants, vibrational frequexies have be

Coupled Hartree-Fock calculation of the
Coupled Hartree-Fock calculation of the cotton-mouton constant and hyperpolarizability of helium
✍ M.J. Jamieson 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 237 KB

Expressions for the diamagnetic part of the Cotton-Mouton constant and the hyperpolarizability of helium are obtained within the coupled Hartree-Fock approximation; they involve solutions of integro-differential equations which are solved numerically in a calculation of these properties. An earlier

Calculations of frequency-dependent mole
Calculations of frequency-dependent molecular magnetizabilities with quasi-relativistic time-dependent generalized unrestricted Hartree–Fock method
✍ Terutaka Yoshizawa; Masahiko Hada 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 374 KB

## Abstract The time‐dependent generalized unrestricted Hartree–Fock (TDGUHF) method combined with a two‐component quasi‐relativistic Hamiltonian generated from the Douglas–Kroll–Hess (DKH) transformation was developed to calculate frequency‐dependent molecular magnetizabilities, which are the line

A coupled hartree-fock calculation of th
A coupled hartree-fock calculation of the paramagnetic contribution to the cotton-mouton constant of helium
✍ M.J. Jamieson 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 266 KB

The perturbation equations necessary for the evaluation of the paramagne&ic part of the Cotton-Mouton constant of helium are derived as an example of coupled Hartree-Fock theory for a double perturbation and the ensuing mtegro-drfferentlal equations solved numerically. A comment is made on the error

Coupled-Hartree—Fock calculations of the
Coupled-Hartree—Fock calculations of the third-order hyperpolarizabilities of substituted polydiacetylenes
✍ Masayoshi Nakano; Kizashi Yamaguchi; Takayuki Fueno 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 352 KB

Coupled-Hartree-Fock calculations of the static third-order hyperpolarizabilities (y) in the chain direction for regular polydiacetylene and several donor (D)-acceptor (A) substituted polydiacetylene oligomers through &H14 are carried out at the level of the INDO approximation. The modes of the vari