Soumitra Manna

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Questions related from Soumitra Manna

Is it possible to compute Dyson orbitals for spin-orbit states using EOM-IP-CCSD method in QChem ?

I am trying to compute dyson orbitals between ground state singlet (neutral) and cationic doublet states in Q-Chem using the EOM-IP-CCSD module. Calculation goes fine when no SOC between the...

10 October 2017 7,282 0 View

How can I calculate vertical ionization energies of first six doublet states of ICN+ using TDDFT method in Gaussian ?

I tried to calculate VIEs for six doublet states of ICN+ using TDDFT (G 05). But the output prints energy of first state in atomic unit and assumes it as reference and gives energy of other...

06 June 2017 5,871 5 View