Alex Granovsky
gran@classic.chem.msu.su
by the way, use of small core ECP is most likely preferred in modeling this system.
Regards,
Alex Granovsky
On Fri Mar 30 '12 5:18pm, Alex Granovsky wrote
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>Hi,
>this is the known problem. The reason of this problem
>is that in the case of Ga atom, Huckel guess assumes that ECP
>removes 10 core electrons. This is correct for small core ECPs
>while you are using the large core one.
>Use guess=hcore instead. In the case of poor convergence,
>converge cationic system first, then the original one using
>guess=moread. In addition, you may give a try to "combo" utility
>(http://classic.chem.msu.su/gran/gamess/combo.htmlhttp://classic.chem.msu.su/gran/gamess/combo.html)
>Hope this helps.
>Kind regards,
>Alex Granovsky
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>On Sat Mar 24 '12 10:57pm, Vladislav Ivanistsev wrote
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>>I'm trying to model a simple system Ga-OH2 using Lanl08 ECP for Ga and 6-31G for H and O. All basis sets are taken from https://bse.pnl.gov/bse/ Similar calculations for Hg-OH2 and Bi-OH2 have finished successfully. However, for Ga-OH2 the output states:
>> CONFUSION IN -HUCKEL- WITH ATOM= 1 NUCZ= 31 KIND= 1
>> NCORE,NVAL= 10 2 NDVAL= 1 3
>> NCECP= 5 NOTECP= F
>> LLIM,IULIM= 1 4 NEXTRA= -10 NEXTRA SHOULD BE 0
>>What could be the reason for the error?