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nonadiabatic coupling with SF-TDDFT

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

I try to calculate gradients and non-adiabatic couplings with TDDFT and SF-TDDFT.

Actually, there is no error with TDDFT but the error occurs in SF-TDDFT calculation.

The error appears for relaxed density calculation.
----
Calculating Relaxed Density

Q-Chem fatal error occurred in module /home/scratch/svnadmin/11556_zgan/qchem/libmdc/newfileman.C, line 293:

Error reading in TMP file 53/0 (1083392)

p0_105642: p4_error: interrupt SIGx: 6
----

The following is my input file.

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

MEM_STATIC 200

CIS_N_ROOTS 1
CIS_SINGLETS TRUE
!CIS_TRIPLETS TRUE
CIS_TRIPLETS FALSE
CIS_STATE_DERIV 1

MAX_CIS_CYCLES 100
MAX_SCF_CYCLES 100

SPIN_FLIP TRUE

CIS_DER_COUPLE TRUE
CIS_DER_NUMSTATE 2

SYMMETRY FALSE
SYM_IGNORE TRUE
$end

$derivative_coupling
0 is reference.
0 1
$end
----

The number of atoms is 41. Is it impossible to obtain NAC vectors for SF-TDDFT?

Thanks

Inseong Lee
Member
Registered: Jan 2017
Posts: 2
Hi Inseong,
You shouldn't calculate the coupling between state 0 and 1 for SF-TDDFT.
The reference state in SF-TDDFT is a high spin triplet state if you are interested in singlet states, and state 1 is usually the lowest singlet state.
The states for non-adiabatic coupling calculation in SF-TDDFT should always be larger than 0. And you need to verify that the spin contamination is not large. Otherwise, the results may be meaningless.

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