Differences between revisions 1 and 2

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

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

-  ⇤ ← Revision 1 as of 2014-09-27 02:46:21 → 
  Size: 118
  Editor: 162
  Comment:
+   ← Revision 2 as of 2014-09-27 06:26:12 → ⇥
  Size: 374
  Editor: 162
  Comment:
-Deletions are marked like this.
+Additions are marked like this.
 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

}}}