|
Size: 76
Comment:
|
Size: 897
Comment:
|
| Deletions are marked like this. | Additions are marked like this. |
| Line 2: | Line 2: |
The pp-TDA describes N-electron states from a (N-2)-electron reference. The only difference in input is to set '''imethod=4''', '''itda=1''', '''pprpa=1'''. The '''pprpa'' keyword separate the calculations of N-electron states (=1, pp-TDA) and (N-4)-electron states (=2, hh-TDA). For example, the input for BH is {{{ $COMPASS Title bh Basis cc-pvqz Geometry B 0. 0. 0. H 0. 0. 1.232 End geometry skeleton group c(2v) $END $xuanyuan direct schwarz $end $scf RHF charge 2 spin 1 THRESHCONV 1.d-10 1.d-8 guess hcore $end $tddft imethod 4 isf 1 idiag 1 itda 1 pprpa 0 iexit 10 $end }}} The gradients of single states, and the transition dipole moments and NAC between two states can be computed similar to those for TD-DFT using the '''resp''' module. |
Alternative of TD-DFT: particle-particle TDA (pp-TDA) based properties
The pp-TDA describes N-electron states from a (N-2)-electron reference. The only difference in input is to set imethod=4, itda=1, pprpa=1. The pprpa keyword separate the calculations of N-electron states (=1, pp-TDA) and (N-4)-electron states (=2, hh-TDA). For example, the input for BH is The gradients of single states, and the transition dipole moments and NAC between two states can be computed similar to those for TD-DFT using the $COMPASS
Title
bh
Basis
cc-pvqz
Geometry
B 0. 0. 0.
H 0. 0. 1.232
End geometry
skeleton
group
c(2v)
$END
$xuanyuan
direct
schwarz
$end
$scf
RHF
charge
2
spin
1
THRESHCONV
1.d-10 1.d-8
guess
hcore
$end
$tddft
imethod
4
isf
1
idiag
1
itda
1
pprpa
0
iexit
10
$end