From NWChem
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| 8:37:09 AM PDT - Mon, Apr 27th 2015 |
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Hi all,
Is it possible to have a partial charge when doing a QM energy calculation in nwchem? or is that even possible in Quantum physic calculation?
Thank you!
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| 12:48:19 PM PDT - Mon, Apr 27th 2015 |
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Within the geometry block, you can specify an arbitrary nuclear charge for each atom. The charge directive is then used to set the number of electrons in the system with the constraint that the number of electrons must be an integer. So it is possible for the total charge of the systems to be non-integer, but the number of electrons must always be an integer.
For example:
geometry
H 0.0 0.0 -0.5 charge 1.25
H 0.0 0.0 0.5 charge 1.25
end
charge 0.5
would simulate H2 with 2 electrons and a total charge of 0.5
Best,
Sean
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| 3:50:16 AM PDT - Fri, May 1st 2015 |
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Thank you, however I have an error after submitting this input file:
start MgMOF-74
title "MgMOF-74"
memory 5000 mb
geometry
C 8.59886355 17.68912997 15.23024421
O 7.79422064 18.43388815 14.85345853
O 9.40505759 16.94410501 15.60704709
Mg 7.88418289 20.67609980 14.51097681 charge 13.5
end
basis
C library 6-31+G*
O library 6-31+G*
Mg library 6-31+G*
end
charge 1.5
scf
uhf
singlet
end
It gives me this error:
Superposition of Atomic Density Guess
-------------------------------------
- The number of electrons -1 in the ECP does not
accord with a known set of completely filled shells !!!
------------------------------------------------------------------------
unrecognised pseudopotential 911
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
Can you help me with that because I do not know what is wrong. Thank you!
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| 3:10:33 PM PDT - Fri, May 1st 2015 |
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The error is being caused by the assigned nuclear charge not playing nice with the set up for the atomic scf guess. The easiest fix is to switch your initial guess to hcore, i.e.
scf
uhf
singlet
vectors input hcore
end
This should eliminate the error and my test calculation ran successfully.
Best,
Sean
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Clicked A Few Times
Threads 6
Posts 19
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Clicked A Few Times
Threads 6
Posts 19
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Clicked A Few Times
Threads 6
Posts 19
|
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Clicked A Few Times
Threads 6
Posts 19
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