iOpenShell » Q-Chem specific questions » gradient of ground state and coupling with TDDFT

gradient of ground state and coupling with TDDFT

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Author Post
Member
Registered: Jan 2017
Posts: 2
Hello, all

I have two questions.
1. I want to calculate gradient of ground state with TDDFT and to obtain excited state energies simultaneously.

$rem
!INPUT_BOHR TRUE
JOBTYPE FORCE
!JOBTYPE SP
METHOD B3LYP
BASIS 6-31G*

CIS_N_ROOTS 2
CIS_SINGLETS TRUE
CIS_TRIPLETS FALSE
CIS_STATE_DERIV 2
!SPIN_FLIP TRUE
!CIS_DYNAMIC_MEMORY TRUE

!PRINT_ORBITALS TRUE
SYMMETRY FALSE
SYM_IGNORE TRUE
$end

Actually, with this option, I can get only excited state gradients according to CIS_STATE_DERIV.
Is it possible to obtain both energies of 3 states and ground gradient?

2. second question is simple.
Is it possible to obtain both gradient and coupling term simultaneously?

Thanks

Inseong Lee
Member
Registered: Jan 2017
Posts: 2
Hi Inseong,
You can't do them simultaneously.
You need three calculations to get ground state gradient, excited state gradient and non-adiabatic couplings, respectively.
For excited state gradient, you can get the gradient of one state for each calculation.

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