✦ LIBER ✦

A combination of programs for calculating molecular integrals by means of the simplest Gaussian functions

✍ Scribed by I. Ts. Lyast; V. G. Kashitsyna

Publisher: SP MAIK Nauka/Interperiodica
Year: 1970
Tongue: English
Weight: 105 KB
Volume: 10
Category: Article
ISSN: 0022-4766
DOI: 10.1007/bf00745932

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📜 SIMILAR VOLUMES

A new version of the program for the gen

A new version of the program for the generation of symmetry-adapted functions for molecular calculations

✍ Lubomír Skála 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 69 KB

## Title of version: SYMMET version 2 Nature of physical problem The group theory is used for the classification of the electron Catalogue number: ABRA states of molecules and the transformation of the matrix eigenvalue problem to a quasidiagonal form. If the p-basis on Program obtainable from: CP

Program for the graphical construction o

Program for the graphical construction of the total and difference electron density distribution maps for molecules by means of wave functions calculated by the MO LCAO method

✍ T. S. Zyubina; N. M. Klimenko; G. I. Pasechnik; A. S. Zyubin; O. P. Charkin 📂 Article 📅 1977 🏛 SP MAIK Nauka/Interperiodica 🌐 English ⚖ 68 KB

Solvent Effect on the NMR Chemical Shiel

Solvent Effect on the NMR Chemical Shieldings in Water Calculated by a Combination of Molecular Dynamics and Density Functional Theory

✍ Dr. Vladimir G. Malkin; Dr. Olga L. Malkina; Dr. Gerold Steinebrunner; Dr. Hansp 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 699 KB

The solvent effect on the NMR chemical shielding in liquid water is calculated from a combination of molecular dynamics simulations and quantum chemical calculations for protons and 1 7 0 . The simulations are performed with three different potentials, ab initio as well as empirical ones, to study t

The MNDO-85 system of programs for calcu

The MNDO-85 system of programs for calculating the electronic structure, physicochemical properties, and reactivity of molecular systems by the MDNO, MNDOC, and AM1 semiepirical methods

✍ A. A. Bliznyuk; A. A. Voityuk 📂 Article 📅 1987 🏛 SP MAIK Nauka/Interperiodica 🌐 English ⚖ 207 KB

Calculation of the auxiliary functions C

Calculation of the auxiliary functions Cαβγδɛ(ρa.ρb) met with in calculation of two-center molecular integrals for arbitrary α

✍ N. M. Klimenko; M. E. Dyatkina 📂 Article 📅 1966 🏛 SP MAIK Nauka/Interperiodica 🌐 English ⚖ 493 KB