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HIGH-ACCURACY AB INITIO PROGRAMS IN MOLECULAR SCIENCES WITH REFERENCE TO MOLPRO 2000

  • D.L. Buam
  • A. Zulfi
Conference paper

Abstract

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.

Keywords

Adenine Thymine Molecular Science Plesset Perturbation Theory Chemical Physic Letter Methyl Nitrene 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer 2006

Authors and Affiliations

  • D.L. Buam
    • 1
  • A. Zulfi
    • 2
  1. 1.Department of ChemistryShillong CollegeLaitumkhrahIndia
  2. 2.Grace SystemsLaitumkhrahIndia

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