From NWChem
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| 7:18:23 PM PDT - Sat, Apr 2nd 2016 |
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Dear NWChem developers and users!
I would like to know if CIS geometry optimization can be carried when using QM/MM.
In my output file after successful calculation of scf, excited state energy and gradients i get the following errors:
TDDFT Gradient time cpu: 808.4s wall: 574.9s
Bq nuclear interaction energy = -52.9201264374277
Calculating forces on classical charges
---------------------------------------
Total number of charges 8
rtdb_cget: array element is too small
rtdb_cget: name was <<task:theory>>
rtdb_cget: array element is too small
rtdb_cget: name was <<task:theory>>
rtdb_cget: array element is too small
rtdb_cget: array element is too small
rtdb_cget: name was <<task:theory>>
rtdb_cget: name was <<task:theory>>
rtdb_cget: array element is too small
rtdb_cget: name was <<task:theory>>
rtdb_cget: array element is too small
rtdb_cget: name was <<task:theory>>
rtdb_cget: array element is too small
rtdb_cget: name was <<task:theory>>
rtdb_cget: array element is too small
rtdb_cget: name was <<task:theory>>
rtdb_cget: array element is too small
rtdb_cget: name was <<task:theory>>
------------------------------------------------------------------------
hnd_property: theory not specified 555
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
162: task qmmm tddft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
This output is with the
nwchem branch = 6.5
nwchem revision = 26243
Thank you!
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Edited On 7:21:54 PM PDT - Sat, Apr 2nd 2016 by Polyakoviv
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