Johan Tom

3 Questions 5 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 8,891 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 4,563 4 View

Is it possible to study the intramolecular photoinduced electron transfer (PET) in an organic compound at triplet state using gaussian 09?

The proposed mechanism involves an intramolecular PET in a Carboxylate derivative which leads to the formation of an oxiranone derivative and as a result an ISC from triplet to singlet state (S0)....

13 June 2017 9,066 5 View