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Works now, many thanks for the fix and of course for the whole wonderful package!
Hello there,
I have some problems reading in a Molden file created by Grimme's XTB code. If I use the Molden file as created directly by XTB, it assumes gold has 54 core electrons and gives the error:
Au( 1) Core electrons: 54 EDF primitive GTFs: 0
Warning: Unable to find proper EDF information for this atom!
If I edit the Molden file so that the third column gives the correct number of active electrons (11 for Au, 6 for oxygen), MultiWFN still adds the 58 core electrons to Au, giving in total 122 core electrons...
I got MultiWFN to read in the Molden without complaints, by specifying a net charge of 65 to gold, and leaving the charge of oxygen as 8. A quick test indicates that the results produced by MultiWFN are reasonable using this procedure.
The question is: is MultiWFN actually reading in the data properly with this odd setting of charges in the Molden file?
I have copy pasted the entire modified Molden file to the end of this message. The test system is Au-H2O, with the following XYZ coordinates:
Au -3.1613340 -0.2396687 4.1142669
O -3.1238195 -1.0529979 6.5122043
H -3.6543341 -0.7098369 7.2463837
H -3.2163609 -2.0167627 6.5464291
The xtb command used to create the Molden file:
xtb coord --molden --chrg -0 --acc 0.1 --gfn 1
Using MultiWFN 3.7(dev) release date: 2020-Jan-30
Cheers,
Mikael
[Molden Format]
[Title]
[Atoms] AU
AU 1 65 -0.59740554745799E+01 -0.45290820562473E+00 0.77748376785964E+01
O 2 8 -0.59031633435678E+01 -0.19898776495037E+01 0.12306282648400E+02
H 3 1 -0.69056906470651E+01 -0.13413973400165E+01 0.13693680646807E+02
H 4 1 -0.60780412455216E+01 -0.38111291780190E+01 0.12370958147353E+02
[GTO]
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0.806185037858737 0.444535854258023
0.446191616580503 0.220093041100352
0.255520804275981 1.799334157976449E-002
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