Hi all. I'm trying to run pspw energy on a tosylate ion (charge of -1) with pbc. However after having a tried a few different things I can't get it to represent the structure correctly. The carbon ring is not being represented correctly. Does anybody have any suggestions as to what I could do to improve the system? Have I specified the charges on atoms correctly? I did also want to mention that we are using plane-wave dft since we need to have pbc. Thank you for your help!
Here is my input file:
charge -1
geometry units angstroms print xyz noautosym
S -0.40633 7.95441 7.49647 charge 6
O -0.60544 7.20948 8.74027 charge -2
O 0.96860 7.88082 7.01260 charge -2
O -1.38038 7.54171 6.47485 charge -2
C -0.76233 9.64524 7.84807 charge 4
C -2.07265 10.09515 7.75086 charge 4
H -2.75855 9.51438 7.44218
C -2.37065 11.40493 8.11045 charge 4
H -3.26904 11.71101 8.06090
C 1.70010 -0.43606 8.54206 charge 4
C -0.06072 11.80571 8.62180 charge 4
H 3.70481 -0.32099 8.91113
C 0.24668 10.48979 8.28199 charge 4
H 1.14012 10.17445 8.34792
C 1.35807 0.98432 8.90977 charge 4
H 2.11317 1.38945 9.38498
H 0.56695 0.99100 9.48787
H 1.17200 1.49700 8.09475
end
basis
* library 6-31++G**
end
nwpw
xc b3lyp
end
set nwpw:minimizer 2
task pspw energy
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