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Manuscript Title: Calculation of two-center one-electron molecular integrals with
STOs. | ||

Authors: J. Fernandez Rico, R. Lopez, M. Paniagua, G. Ramirez | ||

Program title: BICEN | ||

Catalogue identifier: ABZK_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 64(1991)329 | ||

Programming language: Fortran. | ||

Computer: IBM-4381/14. | ||

Operating system: VM/SP RELEASE 4. | ||

RAM: 64K words | ||

Word size: 32 | ||

Keywords: Molecular physics, Wave function, Slater-type orbitals, Expotential Declining orbitals, One-electron two-center Molecular integrals. | ||

Classification: 16.10. | ||

Revision history: | ||

Type | Tit
le | Reference |

correction | 000A CORRECTION 25/04/92 | See below |

correction | 000B CORRECTION 19/04/94 | See below |

Nature of problem:The program calculates all the two-center one-electron integrals (overlap, nuclear attraction and kinetic energy) between two sets of real STOs, placed at different points, A and B, with exponents zeta A and zeta B, and quantum numbers (N,L,M,N',L',M'), for all the combinations of (M,M') and, optionally, of (L,L') up to given values (LA,LB). | ||

Solution method:The integrals are obtained by recursion over simple auxiliary matrices. The elements of the starting matrices are calculated in terms of further auxiliary functions, evaluated in a quick and accurate way. | ||

Restrictions:In cases of high quantum numbers of the STOs, the accuracy can be down- graded for high values of the exponents and/or the distance between centers A and B, because of the recurrence relations of the matrices. We limit the present version of the program to a maximum value of LA= LB = 3. | ||

Unusual features:Matrices with negative indices and DO loops with descending indices have been used. The ascending DO loops are assumed not to be run if the second index limit is lower than the first one. The program requires the ROTAR package for the rotation of the integrals to the molecular axis system. This package can be obtained in CPC Program Library, Queen's University of Belfast N.Ireland. Catalogue number ABHI. The program deck includes the required subroutines of the ROTAR package, modified to avoid the printing of the rotation matrices. | ||

Running time:For the first test deck (index option IOPT = 0) is 0.3 sec (in an IBM- 4381/14 computer) including input/output time. For the second one (IOPT = 1), it takes 0.4 sec in the same conditions as in the first test. | ||

CORRECTION SUMMARY | ||

Manuscript Title: Calculation of two-center one-electron molecular integrals with
STOs. (C.P.C. 64(1991)329). | ||

Authors: J. Fernandez Rico, R. Lopez, M. Paniagua, G. Ramirez | ||

Program title: 000A CORRECTION 25/04/92 | ||

Catalogue identifier: ABZK_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 72(1992)304 | ||

Classification: 16.10. | ||

CORRECTION SUMMARY | ||

Manuscript Title: Calculation of two-center one-electron molecular integrals with
STOs. (C.P.C. 64(1991)329). | ||

Authors: J. Fernandez Rico, R. Lopez, M. Paniagua, G. Ramirez | ||

Program title: 000B CORRECTION 19/04/94 | ||

Catalogue identifier: ABZK_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 82(1994)306 | ||

Classification: 16.10. |

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