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New program for molecular calculations with Slater-type orbitals

✍ Scribed by J. Fernández Rico; R. López; A. Aguado; I. Ema; G. Ramírez

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
159 KB
Volume
81
Category
Article
ISSN
0020-7608

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✦ Synopsis

A new program for computing all the integrals appearing in molecular calculations with Slater-type orbitals (STO) is reported. This program follows the same philosophy as the reference pogram previously reported but introduces two main changes: Local symmetry is profited to compute all the two-electron integrals from a minimal set of seed integrals, and a new algorithm recently developed is used for computing the seed integrals. The new code reduces between one and two orders of magnitude the computational cost in most polyatomic systems.

📜 SIMILAR VOLUMES

Reference program for molecular calculat
Reference program for molecular calculations with Slater-type orbitals
✍ Fern�ndez Rico, J.; L�pez, R.; Aguado, A.; Ema, I.; Ram�rez, G. 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 175 KB

A program for computing all the integrals appearing in molecular calculation with Slater-type orbitals is reported. The program is mainly intended as a reference for testing and comparing other algorithms and techniques. An analysis of the performance of the program is presented, paying special atte

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A strategy is presented for the calculation of two-center overlap integrals over Slater-type orbitals. Displaced orbitals are expanded in spherical harmonics with Lowdin ␣-functions äs coefficients. The exponentials in the ␣-functions are expanded, leading to representation in terms of stored E and

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Electronic momentum distributions and Compton profGes have been caieutated for a number of small pofyatomic molecuies in the STONG (N=3,4,5,6) approsimation. The gaussian expansions converge rapidly and give acceptable approximations to the corresponding ST0 values for most momentum space properties

Symbolic calculation of auxiliary functi
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✍ Michael P. Barnett 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 211 KB 👁 1 views

Symbolic calculation is applied to the evaluation of molecular integrals over Slater orbitals (STOs). A recurrence scheme is developed for some new auxiliary functions that facilitate this work. Closed expressions are developed independently for use in spot checks. A table of formulas for the indivi