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← Revision 4 as of 2014-09-27 06:27:03 → ⇥
Size: 425
Editor: 162
Comment:
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Output for the gradients of ^1^B_2 state of H2O: Output for the gradients of ^1^B2 state of H2O:

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

Output for the gradients of 1B2 state of H2O:

Excited-state properties based on analytic derivatives (last edited 2014-09-27 06:32:36 by 162)