HIGH-ACCURACY AB INITIO PROGRAMS IN MOLECULAR SCIENCES WITH REFERENCE TO MOLPRO 2000
It is a well-known fact that ab initio programs imply a direct quantitative prediction of chemical phenomena from the first principles, thus providing most reliable and accurate results. The term ab initio (Latin) means from first principles and so ab initio quantum chemistry deals with calculations of molecular structure whereby no empirical parameters are included and all integrals are evaluated and thus is independent of any experiment. MOLPRO is an open source ab initio program which is approximately 200,000 lines of code written in Fortran. It is important to note here that an open source program MOLPRO and an open source operating system LINUX was seen as compatible. This paper presents the assessment of the implications of ab initio programs in molecular sciences and the optimized environment for MOLPRO 2000.
KeywordsAdenine Thymine Molecular Science Plesset Perturbation Theory Chemical Physic Letter Methyl Nitrene
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- 7.D.L. Buam and R.H.D. Lyngdoh (2002), Information-bearing base-pairs involving hydrogen-bonded nitrogen heterocycles: a theoretical modelling study. Indian Journal of Chemistry, Sec B, 41B, 11, p. 2346.Google Scholar
- 8.J. Sponer, J. Leszczynski and P. Hobza (1996b), Hydrogen bonding and stacking of DNA bases: a review of quantum-chemical ab initio studies. Journal of Biomolecular Structure and Dynamics, 14, 1, p. 117.Google Scholar