I am new to CASSCF. I want to draw a PES for the ground state and the first excited sate of methyl amine for learning purpose. I want to verify if I am correct using the correct approach.
- Do a
RHF/STO-3G opt pop=full ...orbital calculation.
- Use the checkpoint file obtained in step 1 and use CASSCF (provided I know the active space) to optimize the structure again and then use the
scankeyword to map the PES by increasing the N-H bond distance in a different Gaussian job.
- Take the optimized geometry of ground state obtained using CASCF and then use
optto get the the optimized geometry of 1st excited state and then
scanto get the PES, similar to what was done in step 3.
Any correction would be greatly appreciated.