Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] aaqn_v1_0.gz(3 Kbytes)
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.