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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] 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 [MO] Sym= 1a Ene= -0.791630682436142 Spin= Alpha Occup= 2.00000000 1 7.459435263705037E-004 2 7.493458840687124E-004 3 -1.495289410439216E-003 4 3.632901882264507E-005 5 -1.637332545088016E-004 6 6.851808929658977E-004 7 1.742969947380617E-002 8 -2.211161953316562E-003 9 -9.326738648627297E-003 10 2.002990785224640E-002 11 -0.813224576390345 12 3.530103155183657E-002 13 3.502954213152983E-002 14 -4.266784400957112E-002 15 -0.174010453264092 16 -1.062375405843982E-002 17 -0.174749271407527 18 -1.035080278014656E-002 Sym= 2a Ene= -0.642484901464492 Spin= Alpha Occup= 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