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


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.


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.


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    C. Møller and M.S. Plesset (1934), MP Perturbation Theory. Physical Review, 46, p. 618.CrossRefGoogle Scholar
  2. 2.
    M. Aida (1988), Characteristics of the Watson-Crick type hydrogen-bonded DNA base pairs. An ab initio molecular orbital study. Journal of Computational Chemistry, 9, p. 362.CrossRefGoogle Scholar
  3. 3.
    P. Hobza, J. Sponer and M. Polasek (1995), H-bonded and stacked DNA base pairs: cytosine dimer. An ab initio second order Møller–Plesset study. Journal of the American Chemical Society, 117, p. 792.CrossRefGoogle Scholar
  4. 4.
    J. Sponer, J. Leszczynski and P. Hobza (1996a), Structures and energies of hydrogen-bonded DNA base pairs. A non empirical study with inclusion of electron correlation. Journal of Physical Chemistry, 100, p. 1965.CrossRefGoogle Scholar
  5. 5.
    M. Kratochvil, J. Sponer and P. Hobza (2000), Global minimum of the adenine thymine base pair. Journal of the American Chemical Society, 122, p. 3495.CrossRefGoogle Scholar
  6. 6.
    D.L. Buam and R.H.D. Lyngdoh (2000), Self associative base-pairing in some nitrogenous heterocycles: a PM3 SCF MO study. Journal of Molecular Structure, THEOCHEM505, p. 149.CrossRefGoogle Scholar
  7. 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. 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
  9. 9.
    C. Hampel and H.-J. Werner (1996), Local correlation methods. Journal of Chemical Physics, 104, p. 6286.CrossRefGoogle Scholar
  10. 10.
    G. Hetzer, P. Pulay and H.-J. Werner (1998), Local correlation methods. Chemical Physics Letters, 290, p. 143.CrossRefGoogle Scholar
  11. 11.
    M. Schütz, G. Hetzer and H.-J. Werner (1999), Local correlation methods. Journal of Chemical Physics, 111, p. 5691.CrossRefGoogle Scholar
  12. 12.
    P.J. Knowles and H.-J. Werner (1988), Multireference CI. Chemical Physics Letters, 145, p. 514.CrossRefGoogle Scholar
  13. 13.
    P.J. Knowles, C. Hampel and H.-J. Werner (1993), Open shell coupled cluster. Journal of Chemical Physics, 99, p. 5219.CrossRefGoogle Scholar
  14. 14.
    W.D. Laidig and R.J. Barlett (1984), A multi reference coupled cluster method for molecular applications. Chemical Physics Letters, 104, p. 424.CrossRefGoogle Scholar

Copyright information

© Springer 2006

Authors and Affiliations

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

Personalised recommendations