Sincerely,
Saeed

2 For Br and I, I recommend to modify radii as mentioned in my blog article http://sobereva.com/613. For other elements, simply use the default radii in SMD should be OK.

For charged ions, uESE performs notably better than SMD, see http://sobereva.com/593. If you need better solvation energy of ions, using uESE instead is recommended.

3 I didn't take care of this parameter and thus cannot comment on it.

Currently output file of ORCA+NBO is not officially supported by the AdNDP function in Multiwfn.

Thank you for your efforts. I have executed the command for memory allocation, and it worked.

The calculation has completed successfully.

Best,
Gayathri

Latest Linux source code
http://sobereva.com/multiwfn/misc/Multi … _Linux.zip

Latest Linux noGUI binary package
http://sobereva.com/multiwfn/misc/Multi … _noGUI.zip

Latest Windows binary package
http://sobereva.com/multiwfn/misc/Multi … n_Win64.7z

The addresses will not be changed, but the files will be automatically updated when new version of Multiwfn is released.

Sorry for the repeated request, but there is still a remaining issue with the input generated by multiwfn:

*******************************************************************************
*   ___                                                                       *
*  /   \                                                                      *
* [ABORT]  The specified keyword 'TYPE' is not available anymore: The keyword *
*  \___/    MOTION/CELL_OPT/TYPE has been removed because cell optimizations  *
*    |                       now always use DIRECT_CELL_OPT.                  *
*  O/|                                                                        *
* /| |                                                                        *
* / \                                               input/input_parsing.F:262 *
*******************************************************************************

This issue has been solved in Multiwfn 2026.8.21

Unfortunately NTO is not supported for spin-flip case.

Sincerely,
Saeed

CRUCIAL_explanations2.pdf

Hello,

I am not sure what you mean by G09 being unable to compute RESP charges. Both the ORCA and Gaussian09 manuals provide the necessary input to compute them.

For Gaussian09, the input is as follows:

```
#P HF/6-31G* Pop=MK IOp(6/33=2) IOp(6/41=15) IOp(6/42=15) IOp(6/50=1)
# Test Units(Ang,Deg)
```

I am also using the MK method with Multiwfn, yet there is still a large discrepancy compared to ORCA, which uses COSMO I believe

Please carefully look at Kollman's original paper of RESP charge (J. Phys. Chem., 97, 10269 (1993)), and relevant part of Multiwfn manual (Section 3.9.16). RESP charge is not a variant of ESP fitting charge just with additional constraints, but it defined specific fitting scheme. The so-called RESP charge in ORCA and Gaussian only enable users to manually set simple constraints, while it doesn't directly follow the full procedure of RESP charge fitting in Kollman's paper, so the results are not comparable.

Even for MK charges, which is one of the simplest ESP fitting charge, the results of Multiwfn and ORCA/Gaussian can also be detectably different even based one exactly the same wavefunction, because the spatial distribution of fitting points are not completely identical in these programs. ESP fitting charge is known to be sensitive to distribution and density of fitting points. In Multiwfn, the default density of fitting points is fine enough and can lead to basically converged result, and the point distribution strictly follows the original MK definition.

Sincerely yours,
Saeed