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Re: SCF did not converge in the example system used by combo utility

Alex Granovsky
gran@classic.chem.msu.su


Dear Lan Hua,

I'm sorry for the delayed reply.

>I don't know where 10 and 4 come from. The output for EU.INP gives different numbers for alpha occupied MOs and beta occupied MOs. To me, it seems that numbers should be 20 and 13, respectively, based on the output (see below)

You are absolutely right, 10 and 4 is a mistake.
Should be 20 and 13 exactly as you suggested.

Kind regards,
Alex Granovsky



On Wed Jan 21 '15 5:07am, Lan Hua wrote
---------------------------------------
>Hi all,

>   I want to use combo for my system, so I tried to rerun the example system,EuC15H21O6, included in the combo package and see how it goes. However, I got the error message when trying to optimize the complex
>"***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED"
>NO change was made for the files downloaded from firefly website though.

>   One more thing confused me is that in the combo.inp file

>    # For the first fragment, provide the total number of fragment AOs and number of alpha occupied MOs; for nset = 2 number of beta occupied MOs as well
>74 10 4

>I don't know where 10 and 4 come from. The output for EU.INP gives different numbers for alpha occupied MOs and beta occupied MOs. To me, it seems that numbers should be 20 and 13, respectively, based on the output (see below)

> SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.  ALPHA SET(S).
>    20 ORBITALS ARE OCCUPIED (   13 CORE ORBITALS).
>    14=A       15=A       16=A       17=A       18=A       19=A       20=A
>    21=A       22=A       23=A       24=A       25=A       26=A       27=A
>    28=A       29=A       30=A

> SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BETA SET(S).
>    13 ORBITALS ARE OCCUPIED (   13 CORE ORBITALS).
>    14=A       15=A       16=A       17=A       18=A       19=A       20=A
>    21=A       22=A       23=A
>
>
>  In addition, are the basis sets used in the example spherical?

>  Your help is highly appreciated. Thanks a lot!


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