From NWChem
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Posts 37
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| 12:16:45 AM PDT - Tue, Jul 1st 2014 |
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Hello!
I am trying to compute a simple CCSDT computation and I want to take into account the BSSE correction. My system is CH4 + H and I describe two different monomers. The first one is the methane and the sond one is the hydrogen with 1 electron. Soi, the 2 monomers have 2 different multiplicity.
When I am trying to compute this input file:
geometry units angstrom
symmetry c1
C 8.77882 4.09466 8.18421
H 9.37839 4.74587 7.64094
H 8.17915 3.55170 7.53275
H 9.37839 3.44344 8.72748
H 8.478984 4.366134 8.509940
H 7.920094 4.872164 9.117099
end
charge 0
basis
H library cc-pvtz
C library cc-pvtz
bqH library H cc-pvtz
bqC library C cc-pvtz
end
BSSE
MON first 1 2 3 4 5
MON second 6
END
scf
doublet; rohf
end
TCE
scf
ccsd(t)
END
task tce energy
The associated output is :
scf: no. of closed-shell electrons is not even! 1
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
50: task tce energy
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
I know that the problem is the description of 2 monomers but How can I describe the multiplicity of monomer in the input file? Do I need to make the Counterpoise correction manually?
If I do not add the scf module, I have the same output for the singlet monomer.
In advance, thank you!
Guillaume
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Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Regular
Threads 1
Posts 185
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| 4:36:21 PM PDT - Tue, Jul 1st 2014 |
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Hi Guillaume,
I have put a fix in for this problem. The code already has some facilities for other features in BSSE calculations but there was no input mechanism to specify these things. I have uploaded a patch for this. Note that this patch is relative to the NWChem-6.3 release code (i.e. without the recent patch for BSSE TDDFT calculations). Please apply the following patch:
1) cd $NWCHEM_TOP/src/task
2) wget http://www.nwchem-sw.org/images/Mult-bsse.patch.gz
3) gzip -d Mult-bsse.patch.gz
4) patch -p0 < Mult-bsse.patch
5) recompile
The input that you want for the BSSE block is
BSSE
MON first 1 2 3 4 5
MON second 6 mult 2
END
The singlet multiplicity is the default so you don't need to specify that for the first monomer.
Best wishes, Huub
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Clicked A Few Times
Threads 11
Posts 37
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| 6:03:35 AM PDT - Mon, Jul 7th 2014 |
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Hi,
Thank you very much for the answer! Unfortunatly, I compute on NWCHEM version 6.1. I am going to try to update to the version 6.3...
I will make a feed back when i will work on NWCHEM 6.3...
Guillaume
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