Posts by koreyr

koreyr · Multiwfn and wavefunction analysis

Hey Tian,

Thank you thank you thank you! I am so excited to have found your program. I would not have found it without the due diligence of you helping people on stackexchange!

Thanks a million!

With best,
Korey

koreyr · Multiwfn and wavefunction analysis

Hello Tian,

Thank you for your reply, it helped me understand things a bit better. To better define my aim: I am migrating from the pyred server dev to Multiwfn and I am trying currently to follow the same recipe I employed using their interface for an apples to apples forcefield for my heme containing systems; I currently only have one system left which needs resp charge fitting and I would like to keep the esp point density to ~equal.

When I set the cubegen path and run a resp calculation from a gaussian .fchk file, Multiwfn hands off esp calculation to gaussian (for speed of course) and there is a bash command being invoked:

cubegen   32 potential=SCF "Hem1.fchk" ESPresult.cub -5 h < cubegenpt.txt > nouseout

Is it possible for me to modify this so that I could change the npts variable to be -6 or -7 instead of -5 (as shown in the copied printout)?
Also, is there a limit to the number of MK-ESP points calculated with gaussian "pop=mk iop(6/41=10,6/42=15)" that Multiwfn can read in (assuming memory and allocation is infinite) does this even matter? * 6/41=Number of layers in esp charge fit. *6/42=Density of points per unit area in esp fit. *

Thank you very much for your guidance!

With best,
Korey

koreyr · Multiwfn and wavefunction analysis

Hello,

I'm excited to utilize the new resp functionality within 3.6dev and am wondering if there is a method for using Gaussian cube files either directly importing while in resp submodule (18) or a method to import and convert for use?

I produced the cube data using the gaussian method cube=(medium, density/potential) and I would like to compare fitting with this method to using

iop(6/41=10,6/42=15,6/50=1) pop=(readradii,mk)

Fe=2.0

charges.esp

and importing to antechamber.
My goal is to switch to multiwfn for charge derivation of metal center complexes (Fe,Cu,etc.) over prior more automated methods.

Thank you!

With best wishes,
Korey

Multiwfn forum

#1 Re: Multiwfn and wavefunction analysis » can we use gaussian cube files with resp? » 2019-03-14 16:48:00

#2 Re: Multiwfn and wavefunction analysis » can we use gaussian cube files with resp? » 2019-03-14 07:58:44

#3 Multiwfn and wavefunction analysis » can we use gaussian cube files with resp? » 2019-03-12 20:22:40

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