| 7:45:10 AM PDT - Tue, Oct 6th 2015 |
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I ran an mp2 optimization of a small molecule in cc-pvdz basis set, and it completed successfully. The output geometry looks fine. I then restarted the job and ran "task esp" in aug-cc-pvdz basis set. The charge output in the .q file is strange (see below). Am I not able to switch basis sets for this calculation? Also, the reason I optimized in a smaller basis set was that mp2 optimization would not converge for the aug-cc-pvdz basis set.
Esp partial charges:
22 1
C 0.037716 0.414231 0.007818 52.223136
H 0.112753 0.412407 0.088273 -21.241621
H -0.021404 0.506697 0.016612 -23.769036
H 0.090442 0.414979 -0.088754 -19.564445
C -0.052064 0.292341 0.017374 39.528204
H -0.128646 0.293588 -0.062917 -15.561632
H -0.106326 0.291047 0.114157 -17.617348
O 0.029352 0.176992 0.005468 -14.827621
C -0.046785 0.058285 0.013367 24.447274
H -0.122609 0.053311 -0.067344 -11.350670
H -0.100368 0.050847 0.110123 -12.554470
C 0.049464 -0.058068 -0.000334 36.091363
H 0.103097 -0.050550 -0.097055 -11.192068
H 0.125227 -0.053178 0.080439 -10.878739
O -0.026702 -0.176769 0.007404 -9.436201
C 0.054737 -0.292126 -0.004326 47.422022
H 0.109213 -0.290828 -0.100987 -15.192958
H 0.131130 -0.293366 0.076141 -16.132481
C -0.035067 -0.414010 0.005047 60.450781
H -0.109925 -0.412219 -0.075574 -20.046765
H 0.024075 -0.506479 -0.003581 -22.029483
H -0.088007 -0.414729 0.101502 -18.767242
Thanks!
Keri
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