Mon, 23 Jun 2025 10:11:11 +0000

Rookie mistake: I set radpot and sphpot in settings.ini but Multiwfn kept using defaults. Turns out iautointgrid= 1 was silently overriding them. Switched it to 0, problem solved.

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Mon, 23 Jun 2025 09:57:22 +0000

If you double-click Multiwfn.exe, settings.ini in the same folder will be loaded when boots up Multiwfn.

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Mon, 23 Jun 2025 09:47:30 +0000

It's a Windows version. I've set Multiwfnpath but it doesn's seem to work.

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Wed, 18 Jun 2025 21:27:26 +0000

If you are using Linux version, it is strongly suggested to set "Multiwfnpath" environmental variable, so that Multiwfn is always able to find settings.ini. See Section 2.1.2 of Multiwfn manual for detail.

If Multiwfn is unable to find settings.ini when boots up, there will be a warning on screen, please take care of it.

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Wed, 18 Jun 2025 09:47:25 +0000

Multwifn doesn't seem to read the contents of settings.ini properly. I have modified a relevant part of the settings.ini:

radpot= 150
sphpot= 974

restarted the Multiwfn, went to PDI analysis just to get:

Allocating memory...
Radial points: 45 Angular points: 170 Total: 7650 per center
...
To improve accuracy, please try one or some of following treatments:
(1) Enlarge "radpot" and "sphpot" in settings.ini
(2) Set "radcut" in settings.ini to 0
(3) Choose option -6 to change to much more expensive molecular grid
(4) If diffuse functions were heavily employed, remove them.

Does anyone know how to fix this?

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