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Revision 2 as of 2014-09-27 06:26:12

location: Excited-state properties based on analytic derivatives

Excited-state properties based on analytic derivatives

Using the same input for H2O with additional TDDFT input: 

$tddft
imethod
1
nexit
0 0 0 1 
itda
0
idiag
1
istore
1
iprt
3
lefteig
crit_vec
1.d-8
crit_e
1.d-14
$end

Excited state gradient

Input: 

$resp
GEOM
norder
1
method
2 
nfiles
1 
$end