NUMERICAL COMPUTATION OF MOLECULAR INTEGRALS VIA OPTIMIZED (VECTORIZED) FORTRAN CODE

Authors
SCOTT TC MONAGAN MB GRANT IP SAUNDERS VR
Citation
Tc. Scott et al., NUMERICAL COMPUTATION OF MOLECULAR INTEGRALS VIA OPTIMIZED (VECTORIZED) FORTRAN CODE, Nuclear instruments & methods in physics research. Section A, Accelerators, spectrometers, detectors and associated equipment, 389(1-2), 1997, pp. 117-120
Citations number
7
Categorie Soggetti
Nuclear Sciences & Tecnology","Physics, Particles & Fields","Instument & Instrumentation",Spectroscopy
Journal title
Nuclear instruments & methods in physics research. Section A, Accelerators, spectrometers, detectors and associated equipment → ACNP
ISSN journal
01689002
Volume
389
Issue
1-2
Year of publication
1997
Pages
117 - 120
Database
ISI
SICI code
0168-9002(1997)389:1-2<117:NCOMIV>2.0.ZU;2-5
Abstract
The calculation of molecular properties based on quantum mechanics is an area of fundamental research whose horizons have always been determ ined by the power of state-of-the-art computers. A computational bottl eneck is the numerical calculation of the required molecular integrals to sufficient precision. Herein, we present a method for the rapid nu merical evaluation of molecular integrals using optimized FORTRAN code generated by Maple. The method is based on the exploitation of common intermediates and the optimization can be adjusted to both serial and vectorized computations.