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SCF unstable from beginning in ma-def2-TZVP basis.

Ian Dunn
iansdunn@gmail.com


I have been running DFT calculations successfully on a chromophore molecule (perylene diimide) in the DZV, def2-SVP, and ma-def2-SVP basis sets. However, when I attempt to run the calculation in the ma-def2-TZVP basis set, the SCF cycles look horrible from the beginning, as seen in the output snippet below.  I take the ma-def2-SVP and ma-def2-TZVP basis sets from https://comp.chem.umn.edu/basissets/basis.cgi from which I translate the Gaussian basis set files into GAMESS US format myself. I've attached the Firefly output file (including the input) with the basis set definition added to the end of the file.  Any thoughts on why this calculation is behaving so poorly?  Thanks in advance!!!

ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR^M
  1  0  0 -1324.981240495 -1324.981240495************** 541.060596764^M
  2  1  0  -722.443909720   602.537330775************** 768.416928805^M
  3  2  0  -952.956399533  -230.512489813************** 710.176294049^M
  4  3  0  -948.584694079     4.3717054546580.221911676 723.293180098^M
  5  4  0  -978.842533897   -30.2578398185802.546052429 709.124323785^M
  6  5  0  -938.586590377    40.2559435204056.628384960 732.599576927^M
  7  6  0  -988.084298958   -49.4977085823469.581436544 702.543642671^M
  8  7  0  -940.327360467    47.7569384912940.712600840 780.888972782^M
  9  8  0  -979.792346209   -39.4649857422524.864474960 741.559270005^M
 10  9  0  -980.144126287    -0.351780078************** 729.249202499^M
 11 10  0  -955.575882962    24.5682433256237.998460740 742.574178267^M
 12 11  0  -952.486151551     3.0897314113010.996780641 756.693942400^M

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[ firefly_2.out ] Firefly Output and ma-def2-TZVP Definition


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