Hi,
Is there any print option in Qchem 6.2 for " $rem " to get the Gradient in cartesian format for each atom ?
Example, if I am using Methane like following
$rem
JOBTYPE FORCE
BASIS 6-31G**
EXCHANGE B3LYP
MAX_SCF_CYCLES 200
SCF_CONVERGENCE 6
SCF_ALGORITHM DIIS_GDM
GEOM_OPT_PRINT 3
SYM_IGNORE TRUE
$end
$molecule
0 1
C 0.000 0.000 0.000
H 0.629 0.629 0.629
H -0.629 -0.629 0.629
H 0.629 -0.629 -0.629
H -0.629 0.629 -0.629
$end
The gradient prints columnwise(probably) for each atom
1 2 3 4 5
1 0.0000000 -0.0009504 0.0009504 -0.0009504 0.0009504
2 0.0000000 -0.0009504 0.0009504 0.0009504 -0.0009504
3 0.0000000 -0.0009504 -0.0009504 0.0009504 0.0009504
Thanks,
Prabhash