-

VASP Multiwfn support

dummy@example.com (Abdulrahman Allangawi) — Wed, 02 Apr 2025 19:12:29 +0000

Thanks a lot!

ELF basin populations and grid quality, use of solvent

dummy@example.com (monthem) — Mon, 31 Mar 2025 10:54:36 +0000

Dear professor, thank you for your time and help. The latest version program 17 1 9 4 12 works as intended indeed.

ESP of a charged molecule

dummy@example.com (sobereva) — Sun, 30 Mar 2025 09:00:27 +0000

The unit of ESP directly generated by Multiwfn is independent of charged state of the system. Only when you ask Multiwfn to export surface extrema or vertices as pdb file (in which B-factor field records ESP), the unit will be different for neutral and charged systems, because for charged systems, the ESP value on vdW surface is significantly larger than neutral systems, while the number of columns for recording B-factor in pdb format is very limited, so eV should be used instead of kcal/mol in this situation.

You can easily manually convert the unit. In addition, if you choose option "8 Export all surface vertices and surface extrema as vtx.pqr and extrema.pqr", then ESP will always be recorded in a.u. in the exported files, irrespective of charged state.

GAMESS TDA-DFT Support

dummy@example.com (zander_z) — Thu, 27 Mar 2025 14:57:49 +0000

Got it! Thanks for your reply!

Obtain values of two electron integrals with gaussian09?

dummy@example.com (sobereva) — Thu, 27 Mar 2025 03:59:00 +0000

IOp(3/33=3) extralinks=L316 scf=conventional noraff

Issue with Obtaining Promolecule Energy in sobEDA

dummy@example.com (sobereva) — Wed, 26 Mar 2025 11:57:07 +0000

You understanding is correct, an IOp is used to suppress orthogonalization. I didn't notice any freely available program that can suppress the orthogonalization...but I believe there should exist.

EDA calculation is not going to complete

dummy@example.com (Sumitkadam) — Wed, 26 Mar 2025 04:13:19 +0000

Thank you sir !!!!

Having trouble loading molecular list file in EDA

dummy@example.com (pujarini) — Sun, 23 Mar 2025 08:58:11 +0000

Thank you very much Dr.Sobereva. That was useful. I was able to work out the EDA. Also I used CHELPG charges for more reliability. Thanks for that input too.

Sigme- or Pi-hole characterization with Laplacian of Rho

dummy@example.com (saeed_E) — Sun, 23 Mar 2025 03:14:31 +0000

Dear Tian,
Too many thanks for your kind attention and the highly valuable, informative, and professional suggestion.

Sincerely yours,
Saeed

Multiwfn crashes during electron excitation analysis

dummy@example.com (joutaque) — Sat, 22 Mar 2025 13:48:28 +0000

Thank you for your help. I downloaded Multiwfn 3.7 instead of 3.8 by accident. Works like a charm now!

Problem in EDA analysis

dummy@example.com (Sumitkadam) — Fri, 21 Mar 2025 04:26:30 +0000

Thank you sir

An unexplainable observation in the EDA

dummy@example.com (saeed_E) — Sat, 15 Mar 2025 05:42:38 +0000

Dear Tian,
Many thanks for your highly valuable and informative comments.
Interestingly, as you have nicely recommended, the value of electrostatic interactions is quite consistent with the value of V_s,max calculated for heavy atoms in LAs.

Sincerely,
Saeed

Gromacs itp file error

dummy@example.com (sobereva) — Thu, 13 Mar 2025 17:37:48 +0000

atomtype opls_800 is involved in your topology file, while it was not defined in [ atomtypes ] field, so you need to add its definition to [ atomtypes ] field.

Transition between excited states density

dummy@example.com (aerospace) — Thu, 13 Mar 2025 11:59:45 +0000

Hello,

I am trying to calculate the transition dipole moment between the two excited states with GAUSSIAN software and to extract the transition density between excited states for later calculations (transition charges and other parameters) with Multiwfn. Would this be the right keyword setting for QM calculations in GAUSSIAN?

GAUSSIAN input sample for transition density between states 1 and 3:

 td=(singlets,nstates=5,root=1) cam-b3lyp/6-31g(d) density=transition=(3,1) 
 geom=connectivity iop(9/40=4) out=wfn

Thanks in advance for the help!

Electron Density Surfaces For Individual Localised Orbitals

dummy@example.com (saeed_E) — Tue, 11 Mar 2025 19:22:18 +0000

Thank you very much.

Saeed