Programs in Physics & Physical Chemistry
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Programs in Physics & Physical Chemistry |
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| [Licence| Download | E-mail| New Version Template] aaqn_v1_0.gz(3 Kbytes) | ||
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| Manuscript Title: Pseudopotential matrix elements in the Gaussian basis. | ||
| Authors: M. Kolar | ||
| Program title: COMPANGI | ||
| Catalogue identifier: AAQN_v1_0 Distribution format: gz | ||
| Journal reference: Comput. Phys. Commun. 23(1981)275 | ||
| Programming language: Fortran. | ||
| Computer: IBM 370/135. | ||
| Operating system: OS/VS1. | ||
| RAM: 3K words | ||
| Word size: 32 | ||
| Peripherals: disc. | ||
| Keywords: Structure, Data initalization, Integral, Molecule, Expansion, Quantum chemistry. | ||
| Classification: 16.1, 16.10. | ||
Nature of problem: Computation of angular integrals for the program PSEPO1. | ||
Solution method: Appropriate expansion of real spherical harmonics leads to analytically evaluable integrals. | ||
Restrictions: Compatible with those for PSEPO1. | ||
Running time: 27 s for Lmax= 2, nmax= 3; 17 min for Lmax= nmax= 5. |
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