welcome: please sign in
location: Diff for "Excited-state properties based on analytic derivatives"
Differences between revisions 1 and 4 (spanning 3 versions)
⇤ ← Revision 1 as of 2014-09-27 02:46:21 →
Size: 118
Editor: 162
Comment:
← Revision 4 as of 2014-09-27 06:27:03 → ⇥
Size: 425
Editor: 162
Comment:
Deletions are marked like this. Additions are marked like this.
Line 2: Line 2:
== Excited state dipole ==
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

}}}
Line 4: Line 30:

Input:

{{{

$resp
GEOM
norder
1
method
2
nfiles
1
$end

}}}

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)