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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.

Restrictions:
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.