welcome: please sign in
location: Diff for "Ground-state geometric derivatives"
Differences between revisions 5 and 8 (spanning 3 versions)
⇤ ← Revision 5 as of 2014-09-27 05:21:16 →
Size: 628
Editor: 162
Comment:
← Revision 8 as of 2014-09-27 05:32:26 → ⇥
Size: 585
Editor: 162
Comment:
Deletions are marked like this. Additions are marked like this.
Line 3: Line 3:
Our example is H2O:

{{{

$COMPASS
Title
 h2o
Basis
 6-31G
Geometry
O .0000000000 -.2249058930 .0000000000
H 1.4523499293 .8996235720 .0000000000
H -1.4523499293 .8996235720 .0000000000
End geometry
units
bohr
skeleton
$END

$xuanyuan
direct
schwarz
$end

$scf
RKS
DFT
BHHLYP
charge
0
spin
1
THRESHCONV
1.d-12 1.d-12
guess
hcore
grid
medium
$end

}}}
Line 4: Line 46:
Input:
Line 16: Line 59:
Output:

{{{

  Gradient contribution from Tot-egrad
     1 0.000000000000000 0.000000000009605 0.016324357105389
     2 -0.014288857657464 0.000000000000041 -0.008162158586718
     3 0.014288857657466 0.000000000000038 -0.008162158586718
  Sum of gradient contribution from Tot-egrad
              0.000000000000002 0.000000000009685 0.000000039931952

}}}

Ground-state geometric derivatives

Our example is H2O: 

$COMPASS
Title
 h2o
Basis
 6-31G
Geometry
O .0000000000 -.2249058930 .0000000000
H 1.4523499293 .8996235720 .0000000000
H -1.4523499293 .8996235720 .0000000000
End geometry
units
bohr
skeleton
$END

$xuanyuan
direct
schwarz
$end

$scf
RKS
DFT
BHHLYP
charge
0 
spin
1
THRESHCONV
1.d-12 1.d-12
guess
hcore
grid
medium
$end

Ground-state gradients

Input: 

$resp
GEOM
norder
1
method
1
$end

Ground-state hessians

Not implemented yet.

Ground-state geometric derivatives (last edited 2014-09-27 06:24:06 by 162)