Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
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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.
It's a Windows version. I've set Multiwfnpath but it doesn's seem to work.
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?
Pages: 1