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Natural orbitals for a excited state

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Author Post
Member
Registered: Nov 2016
Posts: 1
Is there any way to get the wfn file (Atoms in molecules) for an electronic excited state ?. I have tried to include the "WRITE_WFN" option, but the wfn file is generated only for the ground triplet state in a SF-TDDFT calculation.

I have tried to include the "CIS_RELAXED_DENSITY" option along with "SET_STATE_DERIV", but the result is the same.

If the above is not possible, exist the possibility of print the Molden file (Natural orbitals) for an electronic excited state?.

Example of input file:
$REM
JOB_TYPE SP
UNRESTRICTED TRUE
BASIS AUG-CC-PVDZ
METHOD BHHLYP
MAX_SCF_CYCLES 200
CIS_MAX_CYCLES 100
RPA FALSE
SPIN_FLIP TRUE
SYMMETRY_IGNORE 1
CIS_RELAXED_DENSITY 1
CIS_N_ROOTS 5
SET_STATE_DERIV 4
WRITE_WFN test
$END
« Last edit by josejc on Wed Nov 02, 2016 6:34 am. »
Member
Registered: Sep 2007
Posts: 58
Hi josejc,

Thank you for using Q-Chem and reporting this issue. Unfortunately, WRITE_WFN is so far only available for the ground-state.

For your second question, the answer is YES. Please refer to the section 10.2.7 in the latest Q-Chem manual: http://www.q-chem.com/qchem-website/manual/qchem44_manual/sect0031.html

Please let me know if you have any further question.

Wesley
Member
Registered: Oct 2016
Posts: 2
Hello,
I had some trouble in a SF-TDDFT calculation,when I use the follow example as input to calculate,
the error is Second Derivatives NYI for M06 ,the same as M08HX, M062X, M052X , add the followed key words,
NEW_DFT =TRUE
USE_NEW_FUNCTIONAL=TRUE
it will be end normally

but when I use
EXCHANGE=B3LYP, PBE0, CAM-B3LYP, it also work well, I want to kown why this?thank you

$rem
JOB_TYPE SP
UNRESTRICTED TRUE
EXCHANGE M06
BASIS 6-311+G*
SPIN_FLIP 1
WANG_ZIEGLER_KERNEL TRUE
SCF_CONVERGENCE 10
CIS_N_ROOTS 10
STS_MOM TRUE
CIS_CONVERGENCE 10
PRINT_ORBITALS 20
$end

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