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Revision 1 as of 2016-02-11 01:21:07

location: TD-DFT with SOC: Kramers pairs

TD-DFT with SOC: Kramers pairs

Contents

  1. TD-DFT with SOC: Kramers pairs
    1. Quartet state with SOC

Quartet state with SOC

SOC: 

$COMPASS
Title
 H10
Basis
 cc-pvdz
Geometry
 C 0. 0. 0.
 S 0. 0. 1.1151
END geometry
$END

$XUANYUAN
scalar
heff
0
soint
hsoc
0
$END

$SCF
UKS
DFT
SVWN5
charge
1
spin
2
$END

$TRAINT
utddft
orbi
hforb
$END

$tddft
imethod
2
isf
1
itda
1
idiag
1
istore
1
nexit
2 2 2 2
$END

$TDDFT
isoc
2
nfiles
1
ifgs
0
imatsoc
-1
$END