Multiwfn forum / Multiwfn and wavefunction analysis

AdNDP on Orca output

dummy@example.com (sobereva) — Sun, 30 Aug 2026 03:58:10 +0000

Hello,

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

Clarification regarding sobEDA.sh script and memory issues.

dummy@example.com (G_a_y_a_t_h_r_i7421) — Fri, 28 Aug 2026 06:10:32 +0000

Dear Professor,

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

The calculation has completed successfully.

Best,
Gayathri

Permanent address of latest binary package and source code of Multiwfn

dummy@example.com (sobereva) — Sat, 22 Aug 2026 17:33:41 +0000

For convenience, now the permanent address for accessing Multiwfn is available:

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.

File .47 options

dummy@example.com (jimkress) — Fri, 21 Aug 2026 05:23:57 +0000

Thank you for your reply.

NTOs for SF-TDA in ORCA

dummy@example.com (sobereva) — Thu, 06 Aug 2026 11:19:12 +0000

Hello,

Unfortunately NTO is not supported for spin-flip case.

Multiwfn Failure to Read log file

dummy@example.com (sobereva) — Wed, 05 Aug 2026 07:03:28 +0000

Please make sure that you are using the latest version of ORCA and Multiwfn. Old versions may have incompatible problem (ORCA frequently changes output format among different versions). If you are indeed using the latest versions, please send your ORCA output file to my E-mail, I will check.

IRI Interaction region indicator analysis for Excited States

dummy@example.com (sobereva) — Fri, 31 Jul 2026 01:47:25 +0000

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

RESP charges

dummy@example.com (sobereva) — Fri, 17 Jul 2026 04:59:45 +0000

Ainosya wrote:

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.

FLU reference parameter

dummy@example.com (Hamid) — Mon, 13 Jul 2026 18:48:48 +0000

thanks

TDM with nm as the unit

dummy@example.com (sobereva) — Sat, 11 Jul 2026 03:52:54 +0000

Multiwfn doesn't support TDM of this form.

QTAIM with ECP

dummy@example.com (rikaaardoss) — Fri, 10 Jul 2026 23:36:26 +0000

Hi, AIMAll tells you how to resolve this issue, you have to modify the wfx file. You have to follow the suggestions in the "blue window".

Best regards

Main function 12 with relativistic wavefunction

dummy@example.com (sobereva) — Wed, 08 Jul 2026 13:17:54 +0000

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.

Integrating grid data in cube in whole space

dummy@example.com (sobereva) — Tue, 07 Jul 2026 22:05:49 +0000

Hello,

In Multiwfn, all indices, including orbital indices, always starts from 1 (PS: I quite dislike starting from 0)

Multiwfn AdNDP Analysis with ORCA Output File

dummy@example.com (b322qr) — Tue, 07 Jul 2026 01:10:59 +0000

I'm posting my reply here for future user with the same question to see the results.

I used the phenanthrene molecule from section 4.14.3 in the Multiwfn manual and compared what I believe is the same calculation in ORCA. For others to see, here is the input file for the Gaussian calculation:

# b3lyp/3-21g pop=nboread

b3lyp/3-21g opted

0 1
C 0.00000000 3.56061700 -0.29722900
C 0.00000000 2.83932500 0.87979300
C 0.00000000 1.42361400 0.86771500
C 0.00000000 0.72986200 -0.38070000
C 0.00000000 1.49924400 -1.56931800
C 0.00000000 2.88151800 -1.53149000
C 0.00000000 0.67926500 2.09717700
C 0.00000000 -0.72986200 -0.38070000
C 0.00000000 -1.42361400 0.86771500
C 0.00000000 -0.67926500 2.09717700
C 0.00000000 -2.83932500 0.87979300
H 0.00000000 -3.34927800 1.83744900
C 0.00000000 -3.56061700 -0.29722900
C 0.00000000 -2.88151800 -1.53149000
C 0.00000000 -1.49924400 -1.56931800
H 0.00000000 1.23356400 3.02968400
H 0.00000000 4.64400700 -0.27588200
H 0.00000000 3.34927800 1.83744900
H 0.00000000 1.00203800 -2.53051300
H 0.00000000 3.44643700 -2.45642700
H 0.00000000 -1.23356400 3.02968400
H 0.00000000 -4.64400700 -0.27588200
H 0.00000000 -3.44643700 -2.45642700
H 0.00000000 -1.00203800 -2.53051300

$nbo dmnao aonao $end

And here is the input for the ORCA calculation:
! B3LYP 3-21G NBO

%nbo
nbokeylist="$nbo aonao dmnao $end"
end

%MaxCore 7500
%pal nprocs 16
end

* xyz 0 1
C 0.00000000 3.56061700 -0.29722900
C 0.00000000 2.83932500 0.87979300
C 0.00000000 1.42361400 0.86771500
C 0.00000000 0.72986200 -0.38070000
C 0.00000000 1.49924400 -1.56931800
C 0.00000000 2.88151800 -1.53149000
C 0.00000000 0.67926500 2.09717700
C 0.00000000 -0.72986200 -0.38070000
C 0.00000000 -1.42361400 0.86771500
C 0.00000000 -0.67926500 2.09717700
C 0.00000000 -2.83932500 0.87979300
H 0.00000000 -3.34927800 1.83744900
C 0.00000000 -3.56061700 -0.29722900
C 0.00000000 -2.88151800 -1.53149000
C 0.00000000 -1.49924400 -1.56931800
H 0.00000000 1.23356400 3.02968400
H 0.00000000 4.64400700 -0.27588200
H 0.00000000 3.34927800 1.83744900
H 0.00000000 1.00203800 -2.53051300
H 0.00000000 3.44643700 -2.45642700
H 0.00000000 -1.23356400 3.02968400
H 0.00000000 -4.64400700 -0.27588200
H 0.00000000 -3.44643700 -2.45642700
H 0.00000000 -1.00203800 -2.53051300
*

In the Multiwfn manual, the residual density distribution after accepting the first 27 orbitals is:
1 C : 1.0250 2C : 1.0370    3C : 1.0280 4C : 1.0414
5 C : 1.0339    6C : 1.0262    7C : 0.1322    8C : 1.0414
9 C : 1.0280    10C : 0.1322    11C : 1.0370    12H : 0.0117
13C : 1.0250    14C : 1.0262    15C : 1.0339    16H : 0.0121
17H : 0.0113    18H : 0.0117    19H : 0.0126 20H : 0.0111
21H : 0.0121 22H : 0.0113    23H : 0.0111    24H : 0.0126

In my ORCA calculations, I receive the following:
1C : 1.0234 2C : 1.0295 3C : 1.0243 4C : 1.0381
5C : 1.0246 6C : 1.0246 7C : 0.1302 8C : 1.0473
9C : 1.0167 10C : 0.1341 11C : 1.0345 12H : 0.0112
13C : 1.0234 14C : 1.0246 15C : 1.0217 16H : 0.0115
17H : 0.0106 18H : 0.0112 19H : 0.0120 20H : 0.0104
21H : 0.0115 22H : 0.0106 23H : 0.0104 24H : 0.0120

Later, the analysis of orbital 31 shows the following in the Multiwfn manual:
NAO# Center Label Type    Composition
67    8(C ) px    Val( 2p) 2.247%
76    9(C ) px    Val( 2p) 1.929%
94 11(C ) px    Val( 2p) 13.276%
105 13(C ) px    Val( 2p) 32.846%
114 14(C ) px    Val( 2p) 34.484%
123 15(C ) px    Val( 2p) 15.204%

In my ORCA calculations, I receive the following:
NAO# Center Label Type    Composition
67    8(C ) px    Val( 2p) 2.217%
76    9(C ) px    Val( 2p) 1.942%
94 11(C ) px    Val( 2p) 13.387%
105 13(C ) px    Val( 2p) 32.956%
114 14(C ) px    Val( 2p) 34.401%
123 15(C ) px    Val( 2p) 15.082%

As you can see, the differences between the two calculations in not very significant (>0.2 %); however, the visualization of the orbitals is still weird.
These are the orbitals from the Multiwfn manual

And here are the orbitals from my calculation (using a contour value of 0.03)

NICS curve and plane in ORCA

dummy@example.com (sobereva) — Fri, 03 Jul 2026 17:15:57 +0000

Unfortunately it is not possible. The main reason is that in ORCA the point to be calculated must have at least one basis function, therefore when performing NICS scan, the number of basis functions to be calculated may be huge, causing very high extra computational cost, and the basis functions also affect the NICS scan result. If this limitation of ORCA could be solved in the future version, I would like to make NICS scan and ICSS functions of Multiwfn fully compatible with ORCA.