1. M.V.Lomonosov Moscow State University, Department of Chemistry, Physical Chemistry Division, Laboratory of Chemical Cybernetics
Type: Experimental/clinical study
Year: 2004 vol: 50 application: 1
Abstract: Dramatic improvement in computer performance is observed during the last decades. In molecular modeling field this allows more and more complex tasks to be tackled by means of quantum chemistry available for a broader research community, including researchers, whose primary scientific interests are far from molecular modeling. At the same time, user interface of many molecular modeling programs is oriented on professional users with strong computer science background.
The WebQC newly developed web-interface is intended to cater needs of newcomer users of molecular modeling programs and quantum chemistry methods. The software provides uniform interface to various molecular modeling packages. 3-D visualization of molecular geometry configuration is provided as well. Currently, the PC GAMES and Dalton quantum chemistry programs were integrated with the WebQC, but the integration of new packages requires only modification of WebQC configuration files, which are of XML format.
The software can be helpful in providing remote access to computing facilities, in education and facilitate teamwork of geographically distributed research groups
7. (2001)"Dalton, a molecular electronic structure program, Release 1.2, written by T. Helgaker, H.J.Aa. Jensen, P. Jorgensen, J. Olsen, K. Ruud, H. Agren, A.A. Auer, K.L. Bak, V. Bakken, O. Christiansen, S. Coriani, P. Dahle, E.K. Dalskov, T. Enevoldsen, B. Fernandez, C. Hattig, K. Hald, A. Halkier, H. Heiberg, H. Hettema, D. Jonsson, S. Kirpekar, R. Kobayashi, H. Koch, K.V. Mikkelsen, P. Norman, M.J. Packer, T.B. Pedersen, T.A. Ruden, A. Sanchez, T. Saue, S.P.A. Sauer, B. Schimmelpfennig, K. O. Sylvester-Hvid, P.R. Taylor, and O. Vahtras"