Hi, I am having the following input and get errors about wrong symmetry error as shown below
I intend to do the following.
Since I would like to use qcisd theory and looking up the manual shows that it is included in tce section. While ecce front-end gui does not provide tce section, I copied and modified the tce section by looking up the manual.
I am sure that CH3CN has C3V symmetry by looking up literature and am aware that hand drawing in ecce builder can cause some errors in atom positions and that is what the optimization is for.
By looking up the previous mail list [1]
it appears that I need to specify symmetry to use tce function and I specified the symmetry C3V but get error message. What should I do to start the nwchem calculations?
Thanks a lot for your help and attention
Leo
Error message:
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sym_geom_project: sym_center_map is inconsistent with requested accuracy 4
------------------------------------------------------------------------l
There is an error in the input file
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For more information see the NWChem manual at https://nwchemgit.github.io/index.php/NWChem_Documentation
Input file:
Title "opt"
Start opt
echo
charge 0
geometry autosym units angstrom
symmetry group c3v
N -0.0110000 0.00000 0.201000
C 0.0160000 0.00000 1.37200
C 0.0520000 0.00000 2.85200
H -0.975000 0.00000 3.24800
H 0.580000 -0.898000 3.20900
H 0.580000 0.898000 3.20900
end
ecce_print ecce.out
basis "ao basis" spherical print
H S
13.010000000000 0.019685000000
1.962000000000 0.137977000000
0.444600000000 0.478148000000
H S
0.122000000000 1.000000000000
H P
0.727000000000 1.000000000000
H S
0.029740000000 1.000000000000
H P
0.141000000000 1.000000000000
N S
9046.000000000000 0.000700000000 -0.000153000000
1357.000000000000 0.005389000000 -0.001208000000
309.300000000000 0.027406000000 -0.005992000000
87.730000000000 0.103207000000 -0.024544000000
28.560000000000 0.278723000000 -0.067459000000
10.210000000000 0.448540000000 -0.158078000000
3.838000000000 0.278238000000 -0.121831000000
0.746600000000 0.015440000000 0.549003000000
N S
0.224800000000 1.000000000000
N P
13.550000000000 0.039919000000
2.917000000000 0.217169000000
0.797300000000 0.510319000000
N P
0.218500000000 1.000000000000
N D
0.817000000000 1.000000000000
N S
0.061240000000 1.000000000000
N P
0.056110000000 1.000000000000
N D
0.230000000000 1.000000000000
C S
6665.000000000000 0.000692000000 -0.000146000000
1000.000000000000 0.005329000000 -0.001154000000
228.000000000000 0.027077000000 -0.005725000000
64.710000000000 0.101718000000 -0.023312000000
21.060000000000 0.274740000000 -0.063955000000
7.495000000000 0.448564000000 -0.149981000000
2.797000000000 0.285074000000 -0.127262000000
0.521500000000 0.015204000000 0.544529000000
C S
0.159600000000 1.000000000000
C P
9.439000000000 0.038109000000
2.002000000000 0.209480000000
0.545600000000 0.508557000000
C P
0.151700000000 1.000000000000
C D
0.550000000000 1.000000000000
C S
0.046900000000 1.000000000000
C P
0.040410000000 1.000000000000
C D
0.151000000000 1.000000000000
END
scf
rhf
nopen 0
end
tce
scf
qcisd
thresh 1.0e-8
io ga
2eorb
tilesize 15
end
set tce:lineresp T
set tce:respaxis T T T
set tce:afreq 0.0
task tce optimize
task tce energy
task tce frequencies
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