Closed-shell Systems : R-TD-DFT

This gives a R-TD-DFT (imethod=1,itda=0) for singlet-singlet (isf=0) transitions using Davidson iterative diagonalization (idiag=1). In each irreducible representations, the lowest 10 states are calculated.

$TDDFT
IMETHOD 
 1
ISF
 0
ITDA
 0
IDIAG
 1
iexit
10
$END

The algorithm used in TD-DFT is the same as in the ground state calculations. If direct SCF is used.

$xuanyuan
directhf
$end
...

then TD-DFT also uses direct algorithm. The memory for JK operators can be changed by using MemJKOP.

$TDDFT
...
MemJKOP
 2048
...
$END

If the ERI is stored, then integral transformation should be carried out before TDDFT

$TRAINT
TDDFT (or UTDDFT for RO/U case)
ORBI
hforb
$END