welcome: please sign in
location: Diff for "Excited-state properties based on analytic derivatives"
Differences between revisions 3 and 5 (spanning 2 versions)
⇤ ← Revision 3 as of 2014-09-27 06:26:53 →
Size: 426
Editor: 162
Comment:
← Revision 5 as of 2014-09-27 06:30:19 → ⇥
Size: 1435
Editor: 162
Comment:
Deletions are marked like this. Additions are marked like this.
Line 29: Line 29:
== Excited state dipole moment ==

Input:

{{{

$resp
GEOM
norder
0
method
2
nfiles
1
$end

}}}

Output:

{{{

  Diff dipole (xyz in au) :
  <hT>= 0.000000000000 0.000000000000 -1.348478984647
  <hZ>= 0.000000000000 -0.000000000000 0.305146495122
  <hP>= 0.000000000000 0.000000000000 -1.043332489525

  Diff dipole (xyz in debye) :
  <hT>= 0.000000000000 0.000000000000 -3.427516686411
  <hZ>= 0.000000000000 -0.000000000000 0.775610681174
  <hP>= 0.000000000000 0.000000000000 -2.651906005236

  GS and EX Dipole moments (Debye) : -1 is attached.
   x = 0.000000000000 -0.000000000000
   y = 0.000000000000 0.000000000000
   z = -2.538155784773 0.113750220464

}}}

where <hP>=<hT>+<hZ> gives the difference dipole moment, <hT> represents the contribution from the
difference density matrix, <hZ> represents the contribution from the response part.
Line 47: Line 89:
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 dipole moment

Input: 

$resp
GEOM
norder
0
method
2
nfiles
1
$end

Output: 

  Diff dipole (xyz in au) :
  <hT>=      0.000000000000      0.000000000000     -1.348478984647
  <hZ>=      0.000000000000     -0.000000000000      0.305146495122
  <hP>=      0.000000000000      0.000000000000     -1.043332489525

  Diff dipole (xyz in debye) :
  <hT>=      0.000000000000      0.000000000000     -3.427516686411
  <hZ>=      0.000000000000     -0.000000000000      0.775610681174
  <hP>=      0.000000000000      0.000000000000     -2.651906005236

  GS and EX Dipole moments (Debye) : -1 is attached.
   x =       0.000000000000     -0.000000000000
   y =       0.000000000000      0.000000000000
   z =      -2.538155784773      0.113750220464

where <hP>=<hT>+<hZ> gives the difference dipole moment, <hT> represents the contribution from the difference density matrix, <hZ> represents the contribution from the response part.

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)