A script to automate calculation of inner-shell electronic excited states using IS-MCSCF method in GAMESS

The IS-MCSCF method is a double-loop MCSCF procedure. The active space is splitted in two orbital groups: one containing the core orbitals to be analysed and another containing the remaining orbitals used for the groud-state reference calculation. The electronic occupation of these groups is contrained, in order to avoid the variational collapse found when trying to obtain high-energy excited states. While one of the groups is optimzed, the other is kept frozen. The double-loop is repeated until the energy convergence is achieved.

~ $ isGAMESS.py <input-file>

~ $ export GMSPATH='<GAMESS FULL PATH>'

• Add automation when running IS-MRMP method;
• Automate the construction of HEADER files;
• Include options for mor than two ORMAS groups;

Rocha, A. (2011). Potential curves for inner-shell states of CO calculated at multiconfigurational self-consistent field level The Journal of Chemical Physics 134(2), 024107. Link

Rocha, A., Moura, C. (2011). The problem of hole localization in inner-shell states of $N_2$ and $CO_2$ revisited with complete active space self-consistent field approach The Journal of Chemical Physics, 135(22), 224112. Link

Moura, C., Oliveira, R., Rocha, A. (2013). Transition energy and potential energy curves for ionized inner-shell states of CO, O2 and N2 calculated by several inner-shell multiconfigurational approaches Journal of Molecular Modeling 19(5), 2027-2033. Link

Varas, L., Coutinho, L., Bernini, R., Betancourt, A., Moura, C., Rocha, A., Souza, G. (2017). Breaking the disulfide chemical bond using high energy photons: the dimethyl disulfide and methyl propyl disulfide molecules RSC Advances 7(58), 36525-36532. Link