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Re^3: Outputing lowdin/mulliken charges and spins at every step

Alex Granovsky
gran@classic.chem.msu.su


Dear Pedro,

I'm sorry for delay with my reply.

The next Firefly version, version 8.2.0 will be publicly available
in the middle of September. Unfortunately I cannot introduce
the changes you are asking for directly in this version.
The reason is that it's code was frozen about two weeks ago
and now we are only searching for bugs and fixing them.
I'm afraid that changing code to implement your suggestions
would require extra testing for which we unfortunately do not
have enough time now.

Instead, I promise you that the next minor update Firefly version
released after version 8.2.0, namely version 8.2.1 will incorporate
the changes you have suggested.

All the best,
Alex


>I was hoping that there was a more economical way, such as a set of commands requesting that only the charges/spins were printed, or only the orbitals, etc.    :-(

>I have realized that the default behavior (i.e. NPRINT=7) depends on RUNTYP and PCM:
>
>
>1) RUNTYP=optimize without PCM deck  does not print orbitals and charges/spins at the first and last points of optimization

>2) RUNTYP=optimize and a PCM deck   prints orbitals and charges/spins at the first and last points of optimization

>3) RUNTYP=rsurface (1D-scan)    and a PCM deck   prints orbitals and charges/spins at the last points of each optimized scan point

>4) RUNTYP=rsurface (2D-scan)    and a PCM deck  does not print orbitals and charges/spins
>
>
>Would it be very hard to make changes to ensure consistency in future releases?

>Thank you so much for all your help!
>pedro


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