| 1:24:03 PM PST - Fri, Jan 27th 2012 |
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Unfortunately, this is currently not possible with NWChem. When COSMO is invoked gradients are calculated numerically, and the Hessian needed for the calculation of natural is not calculated when numerical gradients are used.
Bert
Quote: Jan 27th 1:28 pmThank you very much for your help, and sorry for another question.
In principle, this method calculation of charges is sufficient for me, but I'd like to try COSMO.
Again, this works in the SCF, but there are problems with MP2.
start nw
memory 1800 mb
charge 0
geometry
O 0 0 -0.1166268
H -0.75940716 0 0.4665072
H 0.75940716 0 0.4665072
end
basis cartesian
* library aug-cc-pvdz
end
cosmo
end
esp
recalculate
probe 0.07
range 0.3
factor 1
spacing 0.02
end
mp2
tight
freeze atomic
end
task MP2 gradient
set "esp:input vectors" nw.mp2nos
task esp
End of output after the crash:
Parallel integral file used 4 records with 0 large values
num_grad: !! displaced energy failed
Deleting state for mp2 with suffix numg
./nw.movecs
------------------------------------------------------------------------
mp2 gradient failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
35: task MP2 gradient
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associatated with calculations not reaching convergence criteria
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
0:0:mp2 gradient failed:: 0
(rank:0 hostname:abvgd pid:2060):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
0: ARMCI aborting 0 (0).
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