Johan Tom

2 Questions 3 Answers 0 Followers

Questions related from Johan Tom

How to make an input file for CASSCF single point energy calculation for a molecule at triplet state (T1) in gaussian 09?

I want to calculate the single point energy of a molecule in the T1 state using CASSCF. Can anyone post a test file for the above mentioned calculation? The molecule is more stable at S0.

21 June 2017 8,777 3 View

Is it possibe to compute avoided crossings between triplet and singlet surfaces using CASSCF?

I conducted a scan in the ground state using M06-HF functional and cc-pVDZ basis set on the system which I am working. Then TDDFT single point energy calculations of the scanned structures were...

13 June 2017 4,464 4 View