I am new to GAMESS-US, I am trying to do UHF for DyC10H10 while giving different basis set to Dy, C, H to reduce the computational cast.
Until I tried with following input using manual.
OUTPUT
*** ERROR, ILLEGAL BASIS FUNCTION TYPE=SPKRDZC NGAUSS= 0
ERROR OCCURED READING ATOM NO. 1, INPUT ATOM NO. 1, NAME=DYSPROSIUM
CHARGE= 66.0 X,Y,Z= 0.66154900 -0.08688200 -0.43858100
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2$\begingroup$ Please include the input file as text and not as image, so that the calculation could be reproduced. It would also be nice, if you added the version you are using. $\endgroup$– Martin - マーチン ♦Commented Mar 30, 2019 at 16:04
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4$\begingroup$ I'm voting to close this question as off-topic because it's about how to use software and not chemistry. $\endgroup$– Todd MinehardtCommented Mar 30, 2019 at 18:56
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1 Answer
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It appears you can't access the SPK basis sets in this manner. To quote from the GAMESS Input Documentation:
Because they are stored in an external file supplied with GAMESS, these (the SPK basis sets) can only be accessed via GBASIS in this group, not by using them in-line in $DATA.
answered Mar 30, 2019 at 16:52
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$\begingroup$ Yeah, you right. I was including basis set in a wrong way. Now I copied basis from EML library and past here and it worked. BTW, Thank you. $\endgroup$– AmanCommented Mar 31, 2019 at 18:59
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$\begingroup$ @Aman not a problem. Consider upvoting as well if the answer was useful to you. $\endgroup$– Tyberius ♦Commented Mar 31, 2019 at 19:05