Programs in Physics & Physical Chemistry
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|Manuscript Title: Pseudopotential matrix elements in the Gaussian basis.|
|Authors: M. Kolar|
|Program title: PSEPOT|
|Catalogue identifier: AAQL_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: 10K words|
|Word size: 32|
|Keywords: Structure, Gaussian, Quantum chemistry, Integral, Pseudopotential, Molecule, Lcao, Matrix element, Cluster, Expansion.|
|Classification: 16.1, 16.10.|
Nature of problem:
The incorporation of atomic pseudopotentials in the calculation of the electronic structure of molecules and larger complexes leads to a decrease in the size of the problem since in the frozen core approximation only valence electrons need to be considered. PSEPOT is a subprogram that computes matrix elements of atomic pseudopotentials occuring in the above mentioned calculations provided that both the pseudopotentials and the basis functions are expressed as linear combinations of different Gaussians.
The rather complex expression for the pseudopotential matrix elements can be decomposed into a linear combination of the products of different more or less elementary integrals. The final result is obtained roughly speaking by performing a sequence of scalar products arranged in such a manner that no more extensive calculation must be repeated twice.
Largest pseduopotential orbital angular momentum Lmax <=2. Largeest basis-orbtial angular momentum nmax = 3.
A set of 6480 angular integrals were precalculated and placed in a few DATA statements.
The running time depends considerably on the values of the angular momenta involved and on the number of Gaussians in the pseudopotential expansion. The average value for the test run was 3.6 s per matrix element.
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