I have the following input file:
start aspartame
memory total 128000 mb
permanent_dir /work2/quantum/sarom-ssok1/restart
scratch_dir /local/scratch/sarom-ssok1
title aspartame-CCD
basis spherical print segment
* library cc-pVDZ
end
scf
rhf
singlet
diis
diisbas 10
direct
maxiter 200
end
geometry units angstroms print xyz
symmetry c1
O -1.29008 2.50910 -1.16264
O 2.02006 0.01437 -2.49609
O 0.38582 1.80735 0.09905
O 2.65897 0.40477 2.61855
O 1.30169 -1.12556 1.80314
N 0.42248 -0.65567 -1.05616
N 3.91674 -1.69196 -1.45480
C -0.54562 0.30039 -1.52981
C -1.97681 -0.26864 -1.55017
C 2.75433 -1.32890 -0.67164
C -2.53703 -0.67976 -0.20275
C 1.70427 -0.58683 -1.50619
C -0.41752 1.60398 -0.75065
C 3.20259 -0.44586 0.50238
C -2.34784 -1.97047 0.28682
C -3.26134 0.22242 0.57506
C -2.85568 -2.34651 1.52240
C -3.77183 -0.15086 1.81011
C 2.26666 -0.43825 1.67887
C -3.56856 -1.43698 2.28955
C -1.22453 3.78977 -0.55463
H -0.27836 0.54910 -2.55434
H -2.62712 0.47667 -2.00486
H -1.95972 -1.13146 -2.21625
H 0.31100 -0.97230 -0.11156
H 2.31114 -2.23665 -0.26328
H 4.16053 -0.82375 0.86295
H 3.37008 0.58635 0.19166
H -1.79995 -2.69186 -0.30566
H -3.43502 1.22497 0.20646
H 3.65340 -2.37685 -2.14328
H 4.20417 -0.88829 -1.99052
H -2.69527 -3.35351 1.88410
H -4.33430 0.56381 2.39661
H -3.96731 -1.72967 3.25171
H -1.40547 3.71359 0.51543
H -2.00042 4.38290 -1.02879
H -0.24873 4.24042 -0.72201
H 2.02518 0.37002 3.32684
end
task scf energy
which seems to produce a run with COSMO solvation.
----------------------------------------------
DIIS ROHF
Convergence threshold : 1.000E-04
Maximum no. of iterations : 200
Integral*density screening: 1.000E-07
DIIS subspace : 10
----------------------------------------------
COSMO solvation phase
1 0 -1023.594128336433 0.25E+01 0.90E+00
2 0 -1023.878365421912 0.16E+01 0.24E+00
3 1 -1023.939783864741 0.12E+01 0.10E+00
4 2 -1023.964399749986 0.91E+00 0.88E-01
5 3 -1024.001853116476 0.47E-01 0.95E-02
6 4 -1024.002023141146 0.13E-01 0.18E-02
7 5 -1024.002046521194 0.66E-02 0.42E-03
8 6 -1024.002053294979 0.23E-02 0.38E-03
9 7 -1024.002054180684 0.11E-02 0.76E-04
10 8 -1024.002054294537 0.25E-03 0.20E-04
Final RHF results
------------------
Total SCF energy = -1024.002054309373
One-electron energy = -4930.060794326499
Two-electron energy = 2130.888794026391
Nuclear repulsion energy = 1775.169945990735
This happens for NWCHEM 6.5 with all the new patches applied and NWCHEM 6.3
Even if I add:
cosmo
off
end
It still produces a run with COSMO solvation.
How do I produce a pure gas phase run without any form of solvation?
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