TD-DFT calculations
Posted: Sat Aug 17, 2013 11:31 am
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
#########################
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
#########################