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
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