𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Generation of symmetry-adapted functions for molecular calculations

✍ Scribed by Lubomír Skála

Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
432 KB
Volume
24
Category
Article
ISSN
0010-4655

No coin nor oath required. For personal study only.

📜 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

Molecular application of the generalized
Molecular application of the generalized symmetry adapted cluster theory
✍ Shigeyoshi Yamamoto; Kimihiko Hirao 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 428 KB

The generalized version of the symmetry adapted cluster theory (GSAC) which has been developed recently is nearly sizeconsistent and applicable to general classes of nonclosed-shell systems. The generality and the accuracy of the method have been tested for the symmetric dissociation of H,O. The ele

Comments on the symmetry-adapted perturb
Comments on the symmetry-adapted perturbation treatments of molecular interaction
✍ Noboru Suzuki; Y.J. I'Haya 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 396 KB

Symmclry-adapted pcrlurbntion theories published so far are criticised. I<stra conditions imposed in most of these formalisms arc found to be not al.,~ays physically adcquatz. N'e conclude that the form&m proposed by Hirschfclder 2nd Silbey is ihc mosl appropriate.

Molecular symmetry andab initio calculat
Molecular symmetry andab initio calculations: IV. Symmetry-matrix and symmetry-supermatrix in calculations of two-electron repulsion integrals
✍ Cao, Xiaoping; Wang, Yan 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 168 KB 👁 1 views

The product of two Gaussians having different centers is itself a one-center Gaussian, thus multicenter integrals with a Cartesian Gaussian basis can be reduced to one-center integrals. Recurrence relations for overlap integrals and Ž . electron repulsion integrals ERIs are derived at these centers.