I want to do CASSCF calculations for transition metal dimers (eg. Mn2, Cr2, Cu2). Want to optimize and see the energy. Can anyone send me the input file for gaussian.
Please read the following articles they can help :
Choosing a proper complete active space in calculations for transition metal dimers: ground state of Mn2 revisited. Physical Chemistry Chemical Physics,2008, 10, 5128-5134. DOI: 10.1039/B805125A
Theoretical Studies of Transition Metal Dimers. Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules. pp 17-51.