Third version of a program for calculating the static interaction potential between an electron and a diatomic molecule

✍ Scribed by G. Raşeev

• Publisher: Elsevier Science
• Year: 1980
• Tongue: English
• Weight: 459 KB
• Volume: 20
• Category: Article
• ISSN: 0010-4655
• DOI: 10.1016/0010-4655(80)90006-5

✦ Synopsis

Title of program: ONE CENTRE STATIC POTENTIAL Method of solution Catalogue number ACZR The original two-centre wave function is assumed to have Program obtainable from: CPC Program Library, Queen's a closed or restricted open-shell representation from a LCAO-University ofBelfast, N. Ireland (see application form in this MO-SCF calculation. The LCAO basis is of Slater-type cenissue) tered on the two nuclei of the molecule: The atomic orbitals Computer: IBM 370/168; Installation: Centre Inter Regional axe expanded in Legxendre polynomials around either the de Calcul Electronique, Bátiment 506, Campus d'Orsay, 91405 centre of mass, or the centre of charge or one of the two Orsay, France and Computer: IBM 370/158; Installation: atoms. The resulting wave function once orthonormalised by Université de Liege, Belgium the symmetric orthonormalisation of Lowdin is used for cal-Operating system: JES 3 culating the static potential. Program language: FORTRAN IV High speed storage required: 475 Kwords Restrictions on the complexity of the problem Number of bits in a word: 32 This program is partially dynamically allocated either Overlay structure: none through an IBM 370/165 assembler subroutine or a main Number of files requested: 2 or 3 FORTRAN program (present version). The only restrictions Other peripherals used: card reader, card punch, line printer are given below. Maximum number of basis functions is 50; Number of cards in combined program and test deck: 2375 the one centre expansion of the potential is limited to a Card punching code: EBDIC maximum of 21 terms and the expansion of the molecular

Reference to other published version of this program:

orbital is limited to 20 terms.