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Re^3: ILLEGAL GENERAL BASIS FUNCTION REQUESTED.

Luca Maidich
luca.maidich@gmail.com


Dear Ritesh,
I've noticed a couple of things in your attached file.

1. In the $ECP deck you state "X NONE" in order to not use ECP with element X but the correct statement is "X-ECP NONE" (without quotes) for the first occurrence of the element and "X-ECP" (always without quotes) for the subsequent elements if you want just to copy the first one. Please have a look at the $ECP section of the manual to find more information.

2. You're requesting an unrestricted Hartree-Fock calculation with a molecule with charge +4 but you do not declare the spin multiplicity, i.e. MULT=X where X is 1 for singlet, 2 for doublet, etc. Even here for more information you can check the $CONTRL section of the manual.

I'm not an expert in plutonium chemistry but with some trial and error I managed to achieve a normally-ended check run that I'm attaching in compressed archive.

Hope this helps,
Kind Regards
Luca

This message contains the 12 kb attachment
[ ritesh.tar.gz ] Input and output file of a check run on Pu(IV) complex


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