bsse calculation problem:

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I am a new nwchem user (and not very familiar with QM calculations either), and am trying to compute a bsse corrected interaction energy between two nucleic acid adenine bases. The individual monomer structures are internally identical after geometry optimization at the HF level of theory used. As far as I can tell, the calculation progresses to get the total dimer energy:

      Final RHF  results
------------------

        Total SCF energy =  -1002.723504492012
One-electron energy = -4887.623091256180
Two-electron energy = 2110.729798237919
Nuclear repulsion energy = 1774.169788526248

       Time for solution =    312.2s

and then aborts when it comes to calculating the monomer energies with the following error message:

scf: no. of closed-shell electrons is not even!        0
------------------------------------------------------------------------
There is an error in the input file

The version of NWCHEM I am using is: nwchem branch = 6.3, nwchem revision = 24652, ga revision = 10379.

I looked up this error message in the forum and on the web, where a link to multiplicity was suggested, but how it applies in this case is not clear to me since the two monomers should be singlet state with charge 0. I am probably doing something very trivial wrong, but any help is greatly appreciated. The input I use, put together from reading the instructions in the manual, is given below.

Thanks,

G.

start test

charge 0

geometry noautoz units angstroms
 C     2.76999998    -1.77699995    -0.00200000
N 2.15799999 -0.99400002 0.00000000
C 0.40300000 0.28000000 0.00000000
N 1.49800003 1.12500000 -0.00100000
C 2.50399995 0.33199999 -0.00000000
H 3.52999997 0.63800001 -0.00100000
N -1.79499996 -0.53700000 -0.00100000
C -1.26600003 -1.75500000 -0.00000000
H -1.97800004 -2.55999994 0.00000000
N 0.00000000 -2.10100007 0.00000000
C 0.79699999 -1.03900003 -0.00000000
C -0.97899997 0.50999999 0.00000000
N -1.50199997 1.74399996 -0.00000000
H -0.91399997 2.54399991 0.00000000
H -2.48900008 1.85300004 0.00100000
C 1.55900002 -5.33099985 -3.37599993
N 1.41600001 -4.34700012 -3.40899992
C 0.52899998 -2.36800003 -3.40700006
N 1.88900006 -2.18600011 -3.58100009
C 2.36700010 -3.37500000 -3.57500005
H 3.40300012 -3.62299991 -3.68700004
N -1.76800001 -1.97500002 -3.15199995
C -1.91100001 -3.29299998 -3.06500006
H -2.92100000 -3.63299990 -2.92499995
N -0.98900002 -4.22499990 -3.12599993
C 0.22000000 -3.70600009 -3.29900002
C -0.54900002 -1.47899997 -3.32399988
N -0.39399999 -0.15099999 -3.41400003
H 0.50599998 0.24699999 -3.54299998
H -1.19200003 0.43700001 -3.34800005
end

basis noprint
H library 6-31g*
C library 6-31g*
N library 6-31g*
O library 6-31g*
bq* library * 6-31G*
end

scf
 thresh 1.e-10
maxiter 2000
end

bsse
mon first 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
mon second 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30
end

task scf energy

Forum Vet
Threads 8
Posts 1384
This is what I would use

start test

charge 0

geometry noautoz units angstroms
  C     2.76999998    -1.77699995    -0.00200000
  N     2.15799999    -0.99400002     0.00000000
  C     0.40300000     0.28000000     0.00000000
  N     1.49800003     1.12500000    -0.00100000
  C     2.50399995     0.33199999    -0.00000000
  H     3.52999997     0.63800001    -0.00100000
  N    -1.79499996    -0.53700000    -0.00100000
  C    -1.26600003    -1.75500000    -0.00000000
  H    -1.97800004    -2.55999994     0.00000000
  N     0.00000000    -2.10100007     0.00000000
  C     0.79699999    -1.03900003    -0.00000000
  C    -0.97899997     0.50999999     0.00000000
  N    -1.50199997     1.74399996    -0.00000000
  H    -0.91399997     2.54399991     0.00000000
  H    -2.48900008     1.85300004     0.00100000
  C     1.55900002    -5.33099985    -3.37599993
  N     1.41600001    -4.34700012    -3.40899992
  C     0.52899998    -2.36800003    -3.40700006
  N     1.88900006    -2.18600011    -3.58100009
  C     2.36700010    -3.37500000    -3.57500005
  H     3.40300012    -3.62299991    -3.68700004
  N    -1.76800001    -1.97500002    -3.15199995
  C    -1.91100001    -3.29299998    -3.06500006
  H    -2.92100000    -3.63299990    -2.92499995
  N    -0.98900002    -4.22499990    -3.12599993
  C     0.22000000    -3.70600009    -3.29900002
  C    -0.54900002    -1.47899997    -3.32399988
  N    -0.39399999    -0.15099999    -3.41400003
  H     0.50599998     0.24699999    -3.54299998
  H    -1.19200003     0.43700001    -3.34800005
end

basis noprint
 H library 6-31g*
 C library 6-31g*
 N library 6-31g*
 O library 6-31g*
bqH library H 6-31g*
bqC library C 6-31g*
bqN library N 6-31g*
bqO library O 6-31g*
bq* library * 6-31G*
end

scf
  thresh 1.e-10
  maxiter 2000
end

bsse
 mon first 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
 mult 2
 mon second 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30
 mult 2 
end

task scf energy


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