Material Science SIG

Our interest group is carrying out:

• materials;
• science;
• something...

APPLICATIONS

GAMESS and DALTON packages are used to perform a number of general Quantum mechanic calculations, including Hartree-Fock, Density functional theory (DFT), Generalized Valence Bond (GVB), and Multi-configurational self-consistent field (MCSCF). Correlation corrections after these SCF calculations estimating by configuration interaction (CI), second order Møller-Plesset perturbation theory, and coupled cluster theory.

A detailed description of the programs are available:

• GAMESS:
  - "General Atomic and Molecular Electronic Structure System" M.W.Schmidt, K.K.Baldridge, J.A.Boatz, S.T.Elbert, M.S.Gordon, J.H.Jensen, S.Koseki, N.Matsunaga, K.A.Nguyen, S.Su, T.L.Windus, M.Dupuis, J.A.Montgomery J. Comput. Chem., 14, 1347-1363 (1993).
  
  - "Advances in electronic structure theory: GAMESS a decade later" M.S.Gordon, M.W.Schmidt pp. 1167-1189, in "Theory and Applications of Computational Chemistry: the first forty years" C.E.Dykstra, G.Frenking, K.S.Kim, G.E.Scuseria (editors), Elsevier, Amsterdam, 2005.
  
  http://www.msg.ameslab.gov/GAMESS/GAMESS.html
• DALTON:
  http://www.kjemi.uio.no/software/dalton/dalton.htm

MEMBERS

• Jelena Tamulienė, gicevic (at) itpa.lt, phone: +3705620861

Institute of Theoretical Physics and Astronomy, Vilnius, Lithuania.