Wydział Chemiczny Polietchniki Warszawskiej

The goal of the project is to write computer programs to perform closed-shell restricted Hartree-Fock (RHF) and second-order Möller-Plesset (MP2) perturbation theory calculations for molecules. The RHF equations will be implemented by using the self-consistent field (SCF) approach. The MP2 code will be written by using one of the standard N5 scaling algorithms. All needed atomic integrals will be read from the integral files of the popular ab initio packages such as Gamess, Gaussian, Molpro, etc. Further, programs will be used to perform calculations for model systems at both the RHF and MP2 levels. These calculations will provide information about the importance of the electron correlation on the structure and energetics of molecules. The computed results will be compared with the available experimental data.