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] abya_v1_0.gz(68 Kbytes)
Manuscript Title: POLYMOL: a general program for the calculation of ground state wave functions for polymers.
Authors: J.-M. Andre
Program title: POLYMOL
Catalogue identifier: ABYA_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 1(1970)391
Programming language: Fortran.
Computer: IBM 360/91.
Operating system: OS.360.
Program overlaid: yes
RAM: 56K words
Word size: 32
Peripherals: magnetic tape, disc.
Keywords: Quantum chemistry, Molecular physics, Polymers, Crystal, Molecule, Closed shells, Band structure, Ground state, Wave function, Singlet, Gaussian orbitals, Hartree-fock, Bloch orbitals, Self-consistent field, Ibmol, One-electron integral, Two-electron integral.
Classification: 16.10, 16.11.

Nature of problem:
POLYMOL is an SCF LCGO program, designed for computing the all- electrons band structure of periodic polymers. The program handles only closed shells.

Solution method:
Self-consistent field method within the framework of LCAO approximation and Bloch theorem.

Only singlet wave functions can be handled by the POLYMOL program. When restricted to 30 atomic orbitals per unit cell, the maximum length of the overlaid program is (330FO)16 =(209136)10 bytes. An extended version, allowing up to 80 atomic functions per unit cell is running in a 512K core memory.

Unusual features:
Some of the routines are written in IBM 360 Assembler language.

Running time:
The time for the test case (idealized polyethylene in the nearest neighbor approximation) is 27 minutes for a basis of 4 s-type and 2-p type gaussians for the carbon atom (4s-2p basis) and 1 gaussian of s- type for the hydrogen atom. Corresponding running time for a 7s-3p basis for the carbon and 3s for the hydrogen is 177 minutes on an IBM 360/91.