Accession Number : ADA180843

Title :   Second Order Molecular Properties Using Gradient Methods.

Descriptive Note : Final rept.,

Corporate Author : CAMBRIDGE UNIV (ENGLAND)

Personal Author(s) : Handy,N. C. ; Amos,R. D.

Report Date : MAY 1987

Pagination or Media Count : 2

Abstract : The purpose of this contract has been to develop certain computer programs at the University of Cambridge, and to then transfer these to the Ballistic Research Laboratory, Maryland, For the use of Dr G. F. Adams and co-workers. The programs are designed to make improved predictions from first principles of spectroscopic properties of molecules, particularly structures, vibrational frequencies and infra-red intensities. The theoretical approach adopted has made considerable use of second-order Moller-Plesset perturbation theory (MP2) as this technique is the appropriate mean of providing more accurate predictions for comparatively large molecules of the type in which B.R.L. has interest. The earlier phases of this project involved developing the required theory and implementing and testing the resulting programs. This took some time but we are satisfied with the results, and believe that these programs represent state-of-the-art in this field.

Descriptors :   *COMPUTER PROGRAMS, *MOLECULAR PROPERTIES, *MOLECULAR SPECTROSCOPY, FREQUENCY, GRADIENTS, METHODOLOGY, MOLECULES, SPECTROSCOPY, THEORY, VIBRATION, PERTURBATIONS, COMPUTER APPLICATIONS

Subject Categories : Atomic and Molecular Physics and Spectroscopy
      Computer Programming and Software

Distribution Statement : APPROVED FOR PUBLIC RELEASE