✦ LIBER ✦

Calculation of the molecular electrostatic potential from a multipole expansion based on localized orbitals

✍ Scribed by Richard Lavery; Catherine Etchebest; Alberte Pullman

Publisher: Elsevier Science
Year: 1982
Tongue: English
Weight: 402 KB
Volume: 85
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(82)80290-x

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Comment on analytical calculation of ato

Comment on analytical calculation of atomic and molecular electrostatic potentials from the poisson equation

✍ D. Klöpper; P. Volkmer 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 141 KB

Effects of finite basis set expansion an

Effects of finite basis set expansion and electron correlation on the atomic shell structure from average local electrostatic potential functions

✍ F. De Proft; K.D. Sen; P. Geerlings 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 310 KB

The shell structure of a selected number of atoms is studied using the average local electrostatic potential function V(r)/p(r) and Gaussian type orbitals. In addition, the influence of electron correlation on this function is discussed: these effects are shown to be small and can be neglected in co

Preferred conformation of serotonin and

Preferred conformation of serotonin and a postulate on the nature of its receptor from molecular orbital calculations

✍ Lemont B. Kier 📂 Article 📅 1968 🏛 John Wiley and Sons 🌐 English ⚖ 347 KB

On the calculation of arbitrary multiele

On the calculation of arbitrary multielectron molecular integrals over Slater-type orbitals using recurrence relations for overlap integrals. II. Two-center expansion method

✍ I. I. Guseinov; B. A. Mamedov 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 186 KB 👁 2 views

Using expansion formulas for the charge-density over Slater-type orbitals (STOs) obtained by the one of authors [I. I. Guseinov, J Mol Struct (Theochem) 1997, 417, 117] the multicenter molecular integrals with an arbitrary multielectron operator are expressed in terms of the overlap integrals with t

On the calculation of arbitrary multiele

On the calculation of arbitrary multielectron molecular integrals over Slater-type orbitals using recurrence relations for overlap integrals I. Single-center expansion method

✍ I. I. Guseinov; B. A. Mamedov 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 173 KB 👁 2 views

The multicenter charge-density expansion coefficients [I. I. Guseinov, J Mol Struct (Theochem) 417, 117 (1997)] appearing in the molecular integrals with an arbitrary multielectron operator were calculated for extremely large quantum numbers of Slater-type orbitals (STOs). As an example, using compu

New approach to the rapid semiempirical

New approach to the rapid semiempirical calculation of molecular electrostatic potentials based on the am1 wave function: Comparison with ab initio hf/6-31g* results

✍ George P. Ford; Bingze Wang 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 942 KB

A new approach to the computation of molecular electrostatic potentials based on the AM1 wave function is described. In contrast to the prevailing philosophy, but consistent with the underlying NDDO approximation, no deorthogonalization of the wave function is carried out. The integrals required for