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Volumn 113, Issue 52, 2009, Pages 14530-14535

Extrapolation to the complete basis set limit of structural parameters: Comparison of different approaches

Author keywords

[No Author keywords available]

Indexed keywords

COMPLETE BASIS SET LIMIT; EXTRAPOLATION PROCEDURE; GEOMETRICAL PARAMETERS; SMALL SYSTEMS; STRUCTURAL PARAMETER;

EID: 73949111402     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9040327     Document Type: Article
Times cited : (85)

References (54)
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    • Klopper, W. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollmann, P. A., Schaefer, H. F., III, Schreiner, P. R., Eds.; Wiley: New York, 1998; pp 2351ff.
    • (1998) Encyclopedia of Computational Chemistry
    • Klopper, W.1
  • 33
    • 73949154649 scopus 로고    scopus 로고
    • Auer, A. A., Bartlett, R. J., Benedikt, U., Berger, C., Bernholdt, D. E., Christiansen, O., Heckert, M., Heun, O., Huber, C., Jonsson, D., Jusélius, J., Klein, K., Lauderdale, W. J., Matthews, D., Metzroth, T., O'Neill, D. P., Price, D. R., Prochnow, E., Ruud, K., Schiffmann, F., Stopkowicz, S., Tajti, A., Varner, M. E., Vázquez, J., Wang, F., Watts, J. D., contributors; and the integral packages MOLECULE (Almlöf, J.; Taylor, P. R.), PROPS (Taylor, P. R.), ABACUS (Helgaker, T.; Jensen, H. J. Aa.; Jørgensen, P.; Olsen, J.), and ECP routines by A. V. Mitin and C. van Wüllen. For the current version
    • Stanton, J. F.; Gauss, J.; Harding, M. E.; Szalay, P. G. CFOUR A quantum chemical program package; Auer, A. A., Bartlett, R. J., Benedikt, U., Berger, C., Bernholdt, D. E., Christiansen, O., Heckert, M., Heun, O., Huber, C., Jonsson, D., Jusélius, J., Klein, K., Lauderdale, W. J., Matthews, D., Metzroth, T., O'Neill, D. P., Price, D. R., Prochnow, E., Ruud, K., Schiffmann, F., Stopkowicz, S., Tajti, A., Varner, M. E., Vázquez, J., Wang, F., Watts, J. D., contributors; and the integral packages MOLECULE (Almlöf, J.; Taylor, P. R.), PROPS (Taylor, P. R.), ABACUS (Helgaker, T.; Jensen, H. J. Aa.; Jørgensen, P.; Olsen, J.), and ECP routines by A. V. Mitin and C. van Wüllen. For the current version, see http://www.cfour.de.
    • CFOUR A Quantum Chemical Program Package
    • Stanton, J.F.1    Gauss, J.2    Harding, M.E.3    Szalay, P.G.4
  • 34
    • 0003394271 scopus 로고    scopus 로고
    • Almlöf, J., Amos, R. D., Berning, A., Deegan, M. J. O., Eckert, F., Elbert, S. T., Hampel, C., Lindh, R., Meyer, W., Nicklass, A., Peterson, K., Pitzer, R., Stone, A. J., Taylor, P. R., Mura, M. E., Pulay, P., Schütz, M., Stoll, H., Thorsteinsson, T., Cooper, D. L., contributors.
    • Werner, H.-J.; Knowles, P. J. MOLPRO, a package of ab initio programs; Almlöf, J., Amos, R. D., Berning, A., Deegan, M. J. O., Eckert, F., Elbert, S. T., Hampel, C., Lindh, R., Meyer, W., Nicklass, A., Peterson, K., Pitzer, R., Stone, A. J., Taylor, P. R., Mura, M. E., Pulay, P., Schütz, M., Stoll, H., Thorsteinsson, T., Cooper, D. L., contributors.
    • MOLPRO, A Package of Ab Initio Programs
    • Werner, H.-J.1    Knowles, P.J.2
  • 42
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    • note
    • The use of the MOLPRO code for this part of the work was only dictated by the availability of a computer-time grant at CINECA, supercomputing center. Therefore, there is no implication that the employment of numerical gradients is the most efficient choice for geometry optimizations.
  • 45
    • 73949107245 scopus 로고
    • Ph. D. thesis. Universität Frankfurt, Frankfurt, Germany
    • Senekowitsch, J. Ph. D. thesis. Universität Frankfurt, Frankfurt, Germany, 1988.
    • (1988)
    • Senekowitsch, J.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.