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Re^2: Ga-OH2 system with ECP for Ga

Alex Granovsky
gran@classic.chem.msu.su


Hi,

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
>-----------------------------------------------------
>>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?


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