TURBOMOLE Users Forum

TURBOMOLE Modules => Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools => Topic started by: Robin1991 on August 09, 2023, 10:55:15 AM

Title: Population analysis new vs old (moloch)
Post by: Robin1991 on August 09, 2023, 10:55:15 AM

Hello,

I am working with population analysis and checked the manual.
Still I have some open questions:

1.) Difference between "prop/pop" (new) menu vs "prop/old" (moloch): so the old stuff is depracted and there is no use of this?

except maybe for
2.) After the HF/DFT run the properties are written out at end of the output (mulliken, loewding etc.).
When you have converged run, it is not possible post-process for population analysis like for Mulliken population analysis? -> only by activating and run again converged calc. (few iterations neeed, but still)

2.1) Post-processing might be possible for certain properties with moloch (again going through define and activating prop/old/"number")?
-> Some options might break what i tested and which is noticed in manual.

Thanks for your help,
Robin

Title: Re: Population analysis new vs old (moloch)
Post by: Arnim on September 28, 2023, 06:20:05 PM

Hello Robin,

for 1 and 3, I don't really know. But for point 2, please note, that you can run 'ridft -proper', if you have converged orbitals. This will skip the SCF part.

Cheers,
Arnim

Title: Re: Population analysis new vs old (moloch)
Post by: christof.haettig on March 24, 2024, 05:57:16 PM

Alternatively, you can use the proper program for post-processing.