Reading in XTB Molden file with gold atoms

mpjohans · 2020-02-19 09:52:26

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]
           1 0
 d           4   1.00000000000000
   4.11227012495660      -0.473324940844010
  0.806185037858737       0.444535854258023
  0.446191616580503       0.220093041100352
  0.255520804275981       1.799334157976449E-002
 s           6   1.00000000000000
   3.13574168248545       7.648787779934786E-003
   1.46954105694718       5.028748904572377E-002
  0.429170727024132      -0.285734603859830
  0.268962144785663      -6.041806113357730E-002
  0.161301092388156       0.241714969909251
  0.101964157764926       4.658609754208300E-002
 p           6   1.00000000000000
   2.05081467491250       9.734601823274501E-003
  0.427246249106250      -6.316501149654702E-002
  0.250019283150000      -5.711049520372285E-002
  0.140456333955000       5.738814902734826E-002
  9.068998265250000E-002  4.789881971164786E-002
  5.764302795562500E-002  4.394514711933854E-003

           2 0
 s           6   1.00000000000000
   152.287696607881      -0.128259784124054
   27.9280152159731      -0.178972249529991
   7.84837479238452      -0.172118558938750
   1.12233502027056       0.260053743770140
  0.509384658790786       0.241553208010412
  0.242922665325103       4.224420474647501E-002
 p           6   1.00000000000000
   27.2034214871677       0.701740873673413
   7.09409912597673       0.848929183574319
   2.53833626053460       0.866990360869820
   1.06107307678439       0.621673076410288
  0.485194891641043       0.231598405185667
  0.229383025506425       2.380113334610014E-002

           3 0
 s           4   1.00000000000000
   7.61199720705997       0.185361036261688
   1.39290170588020       0.237716782231063
  0.386963346250483       0.186322055973239
  0.128429655926973       4.458969372625468E-002
 s           7   1.00000000000000
   10.2562860703149       -1.31865446782543
  0.622796532587539        1.60387770076958
  0.239100766785391       0.601323010177280
   7.61199720705997      -0.980904319863310
   1.39290170588020       -1.25796350353405
  0.386963346250483      -0.985989899905078
  0.128429655926973      -0.235962336419595

           4 0
 s           4   1.00000000000000
   7.61199720705997       0.185361036261688
   1.39290170588020       0.237716782231063
  0.386963346250483       0.186322055973239
  0.128429655926973       4.458969372625468E-002
 s           7   1.00000000000000
   10.2562860703149       -1.31865446782543
  0.622796532587539        1.60387770076958
  0.239100766785391       0.601323010177280
   7.61199720705997      -0.980904319863310
   1.39290170588020       -1.25796350353405
  0.386963346250483      -0.985989899905078
  0.128429655926973      -0.235962336419595

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sobereva · 2020-02-19 19:10:18

Thank you very much for reporting this issue. I checked the code and found that the code used to determine the number of core electrons for molden file generated by xtb is not completely correct. I have fixed this bug and updated the latest version on Multiwfn website, please download it. Now the molden file generated by xtb can be directly loaded without any manual modification.

Since Multiwfn automatically applies special treatment for molden file generated by xtb, you do not need to manually edit any content in this file.

mpjohans · 2020-02-19 20:58:45

Works now, many thanks for the fix and of course for the whole wonderful package!

Multiwfn forum

#1 2020-02-19 09:52:26

Reading in XTB Molden file with gold atoms

#2 2020-02-19 19:10:18

Re: Reading in XTB Molden file with gold atoms

#3 2020-02-19 20:58:45

Re: Reading in XTB Molden file with gold atoms

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