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Dr. Dhananjay Kumar Jha

Why Gamess is not accepting user defined gaussian basis?

1. GAMESS fails to converge the gaussian 2003 output geometry- ESPECIALLY IN THE CASE OF TRANSITION METAL COMPLEXES! 2. At this site I could not use LANL2DZ or CRENBL ECP basis set. Any one would like to help me?

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    Baudilio Tejerina

    1.- Probably, the problem lies on the specification of the basis set. Another source of trouble may be the incorrect syntax in the atomic coordinates: make sure that you enter, for each atom (unique atom if using symmetry), its name followed by the atomic number and then the Cartesian coordinates X, Y, Z.

    2.- Those basis functions are not in GAMESS standard set. You must enter them along with the atomic coordinates right after the atomic specification. Please refer to the manual for detail explanation and example. Also, very important, if you use ECP-based basis function you must also enter the corresponding potentials in a $ECP and instruct the program to read them by setting PP=Read in $CONTRL group. To do this from QC-Lab, just type $CONTRL PP=Read $END

    in the “Specific Job Instructions” text box under “Theoretical Model” window at the “Job Control Parameters” tab.

    Regards, Baudilio

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