Skip to main content
SpringerLink
Log in

The excited states of pyrazine: A basis set study

  • Published:
Theoretica chimica acta Aims and scope Submit manuscript

Summary

Multiconfigurational second order perturbation theory (CASSCF/CASPT2) has been used to investigate the dependence of computed valence excitation energies and transition moments on the basis sets. Pyrazine has been selected as the test molecule. Atomic normal orbital (ANO) type basis sets are used throughout. Contractions of the structure (4s3p1d/2s) are found to be an optimal compromise between the quality and the size of the calculations and are capable of yielding results virtually identical to more extended basis sets.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. Innes KK, Ross IG, Moomaw WR (1988) J Mol Spectrosc 132:492

    Google Scholar 

  2. Bolovinos A, Tsekeris P, Philis J, Pantos E, Andritsopoulus G (1990) Chem Phys 147:19

    Google Scholar 

  3. Okuzawa Y, Fujii M, Ito M (1990) Chem Phys Lett 171:341

    Google Scholar 

  4. Fülscher MP, Andersson K, Roos BO (1992) J Phys Chem 96:9204

    Google Scholar 

  5. Serrano-Andrés L, Merchán M, Nebot-Gil I, Lindh R, Roos BO (1993) J Chem Phys 98:3151

    Google Scholar 

  6. Roos BO, Andersson K, Fülscher MP (1992) Chem Phys Lett 192:5

    Google Scholar 

  7. Serrano-Andrés L, Merchán M, Nebot-Gil I, Roos BO, Fülscher MP. JACS (in press)

  8. Walker IC, Palmer MH (1991) Chem Phys 153:169

    Google Scholar 

  9. For a review of the CASSCF method see: Roos BO (1987) in: Lawley KP (ed)Ab initio methods in quantum chemistry II. Wiley, NY

    Google Scholar 

  10. Andersson K, Malmqvist PÅ, Roos BO, Sadlej AJ, Wolinski K (1990) J Phys Chem 94:5483

    Google Scholar 

  11. Andersson K, Malmqvist PÅ, Roos BO (1992) J Chem Phys 96:1218

    Google Scholar 

  12. Widmark PO, Malmqvist PÅ, Roos BO (1990) Theor Chem Acta 77:291

    Google Scholar 

  13. Lorentzon J, Malmqvist PÅ, Fülscher MP, Roos BO, to be published

  14. Bormans BJM, De With G, Mijlhoff FC (1977) J Mol Struct 42:121

    Google Scholar 

  15. Malmqvist PÅ (1986) Int J Quantum Chem 30:479; Malmqvist PÅ, Roos BO (1989) Chem Phys Lett 155:189

    Google Scholar 

  16. Andersson K, Fülscher MP, Lindh R, Malmqvist PÅ, Olsen J, Roos BO, Sadej AJ, Widmark PO (1991); MOLCAS Version 2, User's Guide, University of Lund, Sweden. The program can be obtained in versions for IBM VM/XA and AIX (for RS/6000 workstations) by contacting one of the authors of this article.

    Google Scholar 

  17. Hackmeyer H, Whitten JL (1971) J Chem Phys 54:3739

    Google Scholar 

  18. Wadt WR, Goddard WA, Dunning TH (1976) J Chem Phys 65:438

    Google Scholar 

  19. Blomberg MRA, Liu B (1988) J Chem Phys 89:6870

    Google Scholar 

  20. Olsen J, Sánchez de Meras M, Jensen HA, Jørgensen P (1989) Chem Phys Lett 154–380

Download references

Author information

Authors and Affiliations

  1. Department of Theoretical Chemistry, University of Lund, Chemical Centre, P.O.B. 124, S-22100, Lund, Sweden

    M. P. Fülscher & B. O. Roos

Authors
  1. M. P. Fülscher
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. B. O. Roos
    View author publications

    You can also search for this author in PubMed Google Scholar

Rights and permissions

Reprints and permissions

About this article

Cite this article

Fülscher, M.P., Roos, B.O. The excited states of pyrazine: A basis set study. Theoret. Chim. Acta 87, 403–413 (1994). https://doi.org/10.1007/BF01113393

Download citation

  • Received:

  • Accepted:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF01113393

Key words

Search

Navigation