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An Efficient Method for using Molecular Symmetry. In Advance Selection of Zero Integrals

✍ Scribed by C. Kozmutza; Zs. Ozoróczy

Book ID
102306694
Publisher
John Wiley and Sons
Year
1986
Tongue
English
Weight
421 KB
Volume
7
Category
Article
ISSN
0192-8651

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✦ Synopsis

The molecular symmetry has previously been used in an effective way for the reduction of the number of two-electron integrals to be calculated. Here the method is further developed in such a way that the zero integrals due to the molecular symmetry can be easily selected in advance. It is pointed out, that this method, without using indices for the integrals does not need extra computational effort. The gain in computer time has been shown in the case of normal saturated hydrocarbons.

📜 SIMILAR VOLUMES

An algorithm for the use of symmetry in
An algorithm for the use of symmetry in molecular self-consistent-field calculations
✍ N.W. Winter; W.C. Ermler; R.M. Pitzer 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 330 KB

The application of a simple relationship between atomic orbital integrals and symmetry orbital integrals is described in connection with traditional uses of symmetry. The simple modifications for impIementation in the POLYATOM molecular self-consistent-field programs arc given and discussed. Example

Use of molecular symmetry in two-electro
Use of molecular symmetry in two-electron integral transformation An MP2 program compatible with HONDO 5
✍ P. Čársky; B. A. Hess Jr.; L. J. Schaad 📂 Article 📅 1984 🏛 John Wiley and Sons 🌐 English ⚖ 598 KB

A computer program is described which evaluates the second-order M#ller-Plesset energy using the integral list formed by HONDO 5. In this program use may be made of full molecular symmetry for most common point groups, even if they contain two-dimensional representations. The algorithm for the integ