From owner-nwchem-users Tue Nov 23 12:38:53 1999 Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.8.8+Sun/8.8.5) id MAA29275 for nwchem-users-outgoing; Tue, 23 Nov 1999 12:33:52 -0800 (PST) Date: Tue, 23 Nov 1999 15:36:36 -0500 From: Kris Wise Subject: ESP Derived Charges X-Sender: k.e.wise@larc.nasa.gov To: nwchem-users@emsl.pnl.gov Message-id: <3.0.1.32.19991123153636.0069e744@larc.nasa.gov> MIME-version: 1.0 X-Mailer: Windows Eudora Pro Version 3.0.1 (32) Content-type: text/enriched; charset="us-ascii" Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk I've been trying to calculate electrostatic potential derived charges using NWChem3.3 on a Linux machine (RH6.0) and getting some strange results. Using the following input file: >title >benzene test job > >memory 96 mb > >geometry autosym > C 0.98803620 0.98803620 0.00000000 > C 1.34968255 -0.36164635 0.00000000 > C 0.36164635 -1.34968255 0.00000000 > C -0.98803620 -0.98803620 0.00000000 > C -1.34968255 0.36164635 0.00000000 > C -0.36164635 1.34968255 0.00000000 > H 0.64223215 -2.39684301 0.00000000 > H -1.75461086 -1.75461086 0.00000000 > H -2.39684301 0.64223215 0.00000000 > H -0.64223215 2.39684301 0.00000000 > H 1.75461086 1.75461086 0.00000000 > H 2.39684301 -0.64223215 0.00000000 >end > >basis > C library 3-21G* > H library 3-21G* >end > >task scf > >esp >end > >task esp The job seems to run fine (no error messages etc) and the first part of the output corresponding to the SCF calculation looks fine (ie. The symmetry is recognized, the Mulliken charges look reasonable, no dipole moment is found etc). In the ESP part of the output, however, the following results are found: > Atom Coordinates Charge > > ESP > > > 1 C 0.098804 0.098804 0.000000 -13.382323 > 2 C 0.134968 -0.036165 0.000000 21.009284 > 3 C 0.036165 -0.134968 0.000000 -17.148458 > 4 C -0.098804 -0.098804 0.000000 12.814250 > 5 C -0.134968 0.036165 0.000000 -17.148458 > 6 C -0.036165 0.134968 0.000000 21.009284 > 7 H 0.064223 -0.239684 0.000000 5.506692 > 8 H -0.175461 -0.175461 0.000000 -4.468823 > 9 H -0.239684 0.064223 0.000000 5.506692 > 10 H -0.064223 0.239684 0.000000 -7.250622 > 11 H 0.175461 0.175461 0.000000 0.803103 > 12 H 0.239684 -0.064223 0.000000 -7.250622 > ------------ > 0.000000 > > Dipole moment 3.516646 > > Quadrupole moment Qxx -53.638013 > Qyy -53.638013 > Qzz 107.276027 > > RMS deviation kJ/mol 316.773991 > > RMS deviation % 100.155285 I've spent a fair amount of time playing with the various constraint and restraint options but achieved only small changes (as a percentage of those shown above) in the charges and was unable to remove the spurious dipole moment. I've read all that I can find in the user guide (which is a little brief on this topic), programmer's manual, FAQ & list archive, and online tutorial, but found no clues on what the problem might be. Does anybody have any idea what I've done wrong, or is this a bug? Thanks in advance, Kris Wise NASA Langley Research Center PS. I'd like to take advantage of the python scripting capability that has evidently been enabled in v3.3.1 (does not work in my copy of v3.3). How do I get access to the new version of the code? Thanks again.