Multiwfn forum

Dear K. Gayathri,

I cannot immdiately access your files because the webpage shows "You need access..." interface, perhaps verification step is needed. You can also send the files as attachment to my E-mail.

Usually DFT single-point calculations (except for double-hybrid functionals) in Gaussian 16, even for 213 atoms, do not need very large memory, as long as the basis set is not extremely large.

My suggestions:
(1) Simply set proper %nproc and %mem in template.gjf, which should be enough for the entire system, and you do not need to manually modify the template for different fragments
(2) I suggest first trying 6-31G* or def2-SVP and check if the energy decomposition can smoothly finish. If yes, then further enlarge the basis set.
(3) Sometimes the default memeory limit for formchk is not enough, which may cause segmentation violation. please run

export GAUSS_MEMDEF=20GB

before execute the sobEDA script.
(4) If segmentation violation was caused by the steps of invoking Multiwfn, please make sure that you have carefully configurated the running environment for Multiwfn as described in Section 2.1.2 of Multiwfn manual.
(5) Please carefully check Section "1 Prerequisite" in the sobEDA tutorial document, so that all requirements are fully satisfied.

Best,

Tian

This issue has been solved in Multiwfn 2026.8.21

Hello, I already noticed this issue recently, I will update the CP2K interface in the next release of Multiwfn.

Multiwfn exports .47 file with E15.7 format and lower-triangular form for symmetric matrix. If you need to change the default behavior, please manually modify the source code. In fileIO.f90 you can find

call mat2arr(Sbas,halfmat,2)
write(ifileid,"(5E15.7)") halfmat(:)

You can modify the outputting format, and changing mat2arr(Sbas,halfmat,2) to mat2arr(Sbas,halfmat,3) will export overlap matrix (Sbas) in upper-triangular form.

It is fully possible, the only requirement is that you should load wavefunction file corresponding to excited state into Multiwfn, please check http://sobereva.com/wfnbbs/viewtopic.php?id=306

ORCA and Gaussian cannot produce RESP charges in common sense. If you just need RESP charges (usually for MD simulation), just follow the standard steps in Multiwfn to compute them. There has been much more than one thousand of papers using Multiwfn to compute RESP charges.

The difference without constraints may come from multiple reasons, such as difference in grid distribution, fitting scheme (one or two-stages), etc.

RESP fitting is involved. In constrast, you can find MK charges computed by Gaussian and Multiwfn are quite close to each other.

delta-SCF result is more reliable.

1 delta-SCF itself is an iterative process, reaction field is intrinsically updated during the SCF iteration, so external iteration is never needed for consideration of solvent effect.

2 ORCA doesn't have this feature, this is one of evident limitations of ORCA (especially for studying CT excitation in solvent environment as linear response model performs poorly in this case). The corrected linear-response model that available in G16 is also not supported by ORCA.

Multiwfn doesn't support TDM of this form.

Impact of relativistic effects on the ESP analysis result is fully reflected by the relativistic effects on wavefunctions. So, the formulae for calculation of ESP are exactly the same for relativistic and nonrelativistic cases.

Multiwfn doesn't support it, but may support it in the future (not near future)

I suggest first checking difference between the two methods of evaluating E_ST gap in gas phase. The difference in excitation energy calculated by delta-SCF and TDDFT is not negliglble, may be as large as ~0.2 eV or even more. In principle, the gap calculated using delta-SCF is more reasonable, because it fully consideres orbital relaxation of T1, and there is no potential issue of triplet instability.
If in the gas phase the difference is not large, then you can further focus on checking the treatment of solvation effect.

I think the composition should be correct, but I didn't have a try. You can compare your result with the example in Multiwfn manual to confirm this.

This is an example

! CCSD cc-pVTZ tightSCF
%mdci
  Density unrelaxed
  NatOrbs true
end
* xyz 0 1
 C                  0.00000000    0.00000000    0.56221070
 H                  0.00000000   -0.92444774    1.10110546
 H                 -0.00000000    0.92444774    1.10110546
 O                  0.00000000    0.00000000   -0.69618936
*

After running it, you will have .mdci.nat file, changing its suffix to .ccnat.gbw, and then use orca_2mkl to convert it to .ccnat.molden file. This file records CCSD natural orbitals and can be directly loaded into Multiwfn to perform various wavefunction analyses. You do not need to use (1000--->98).

Using autoci-CCSD even for a small system (~20 atoms) is still extremely expensive. Without strong reasons, I don't suggest performing this task.

Dear Alex,

Please search ESPiso_eV.txt in Multiwfn manual, you will find using ESPiso_eV.bat and ESPiso_eV.txt instead of ESPiso.bat and ESPiso.txt will make the ESP map use eV as the unit. Similarly, you can duplicate ESPiso_eV.txt as ESPiso_kcal.txt file, in which you modify 27.2114 to 627.51, and create ESPiso_kcal.bat script to run Multiwfn according to the commands in the file. Then the unit in the ESP map plotted by VMD will be kcal/mol, and you can correspondingly modify the upper/lower limits of coloring scale and color bar.

Best,

Tian