Dear all,
How to perform TD-DFT calculations using VASP. Just set ALGO=TDHF in the INCAR?
I use the following sets and some unknown errors occur.
#########################
LHFCALC = T
HFSCREEN = 0.2
AEXX = 0.25
TIME = 0.5
NKRED=2
ALGO = TDHF
NBANDS = 32
# LOPTICS = .TRUE.
# CSHIFT = 0.1 # this is the default
NEDOS = 2000
#########################
TD-DFT calculations
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wangvei
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TD-DFT calculations
Last edited by wangvei on Sat Aug 17, 2013 11:31 am, edited 1 time in total.
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admin
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TD-DFT calculations
TD-DFT is an experimental feature not released for public usage and not documented in vasp manual.
Last edited by admin on Mon Aug 19, 2013 12:33 pm, edited 1 time in total.