Multiwfn official website: http://www.shanxitv.org/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn. E-mail of admin: sobereva[at]sina.com
You are not logged in.
Pages: 1
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= 2.00000000
1 -3.128343398256299E-003
2 3.451759267524019E-003
3 -3.234158692677199E-004
4 -1.113184802510753E-003
5 3.064596981844156E-003
6 -1.153236936286695E-002
7 3.154040652008243E-003
8 2.670073395718736E-003
9 -7.958310236471908E-003
10 5.059228373848420E-005
11 9.838231971994679E-004
12 0.202398306492168
13 -0.600307952211927
14 -0.324459400521450
15 -0.326551768570101
16 -4.443765211850183E-002
17 0.324666908871009
18 4.501661200324258E-002
Sym= 3a
Ene= -0.587604186881679
Spin= Alpha
Occup= 2.00000000
1 -3.610403821619260E-002
2 -2.864094167779696E-002
3 6.474497989398956E-002
4 -3.665807357576578E-003
5 1.122683650171988E-002
6 -3.357046650585227E-002
7 6.233036854855723E-002
8 1.344079930378323E-002
9 -2.470464492185759E-002
10 9.430662999086262E-002
11 0.338862874131528
12 0.396481745099506
13 0.446225545114538
14 -0.572497334410804
15 -0.183941424006226
16 -3.461911969575203E-002
17 -0.191400799984350
18 -3.546647950751426E-002
Sym= 4a
Ene= -0.538456348890254
Spin= Alpha
Occup= 2.00000000
1 -3.736549549087398E-002
2 -2.194536786184258E-002
3 5.931086335271656E-002
4 9.275535582690692E-003
5 -2.765866208881454E-002
6 -4.363667401206977E-002
7 5.455718591432374E-002
8 -3.478578990592702E-002
9 -2.251258304731657E-002
10 4.455815199183038E-002
11 -4.387434727694108E-002
12 -0.822613131417877
13 1.358643440258028E-002
14 -0.534317565913066
15 1.250820266437535E-002
16 1.129235763944909E-002
17 8.613081208338057E-003
18 1.072399244349440E-002
Sym= 5a
Ene= -0.414603864801457
Spin= Alpha
Occup= 2.00000000
1 -0.834351916777958
2 0.736623880363021
3 9.772803641493698E-002
4 0.252020289562204
5 9.833091997441487E-002
6 0.307574140090862
7 -1.042866576764573E-004
8 1.652951517948396E-006
9 9.462739156072865E-005
10 -1.860187828731585E-004
11 -6.849856399792029E-004
12 3.341006901581453E-005
13 6.756756722112140E-004
14 9.526392763059735E-005
15 -2.364969796659597E-004
16 -1.687855145218044E-005
17 1.263430286988538E-003
18 -7.932704406607211E-004
Sym= 6a
Ene= -0.414603356107506
Spin= Alpha
Occup= 2.00000000
1 -0.234874623434089
2 0.206038054256848
3 2.883656917724140E-002
4 -0.915015282636082
5 -0.299613280128508
6 8.569319559936464E-002
7 -8.445089798949816E-005
8 6.133050695640027E-006
9 4.859322246019998E-005
10 -1.489790040342671E-004
11 -4.614769130843715E-004
12 1.360745742799759E-004
13 -5.567098124235617E-005
14 -1.603581824329877E-004
15 6.250485127861243E-004
16 -4.407701851226682E-004
17 2.154017023786449E-005
18 -1.435147930138982E-004
Sym= 7a
Ene= -0.414495302441312
Spin= Alpha
Occup= 2.00000000
1 2.414469334671199E-002
2 -0.507198776529808
3 0.483054083183097
4 9.349256310609605E-002
5 -0.281017854648589
6 0.764481073561522
7 6.446755595879677E-004
8 6.759015240855080E-004
9 -2.434898747293111E-003
10 5.919134700827981E-005
11 1.595468595619644E-003
12 4.074774884313097E-003
13 -1.214248614994350E-002
14 -3.268232389418115E-003
15 -1.096427070338828E-002
16 -5.796390746669296E-003
17 9.751741906363518E-003
18 8.389715181664485E-003
Sym= 8a
Ene= -0.414323552862566
Spin= Alpha
Occup= 2.00000000
1 -1.669348956262254E-003
2 0.182401503524587
3 -0.180732154568325
4 0.300407543743557
5 -0.905365079593277
6 -0.212701106525525
7 6.574367594876330E-004
8 4.554105237172425E-003
9 6.814145086260231E-004
10 2.471797851589443E-003
11 1.164930852318209E-002
12 3.996782234741740E-002
13 9.989740564894508E-003
14 7.632768136325121E-003
15 -7.262856573884634E-003
16 -3.237816747500939E-003
17 -5.949327580221616E-003
18 -3.710684090464159E-003
Sym= 9a
Ene= -0.411152527691183
Spin= Alpha
Occup= 2.00000000
1 0.494215522838914
2 0.350153064863933
3 -0.844368587702847
4 -1.250773891475894E-002
5 3.293360642183491E-002
6 0.513534928333139
7 6.906823382765487E-002
8 -2.674262766089689E-003
9 -1.617254432508677E-002
10 4.906204543135567E-002
11 5.504692375952659E-002
12 -3.917659205469266E-002
13 3.846835771301018E-002
14 -0.104921786648143
15 -3.095416904905818E-002
16 2.091948679735608E-003
17 -1.959646155411654E-002
18 5.132724898709618E-003
Sym= 10a
Ene= -0.326769979516112
Spin= Alpha
Occup= 1.00000000
1 -2.743020359935016E-002
2 -2.001546259246835E-002
3 4.744566619181851E-002
4 2.621369492957128E-004
5 -4.333125704373928E-004
6 -2.828146202223753E-002
7 0.984798212807540
8 2.630667772186727E-003
9 4.463121928087532E-002
10 -0.136867596028075
11 -0.101986453603023
12 3.571916593103407E-002
13 -4.081042066654863E-002
14 0.115410486115169
15 4.826476445599266E-002
16 -1.116950167403070E-002
17 3.533217912489275E-002
18 -2.276382738258570E-002
Sym= 11a
Ene= -0.199476683707863
Spin= Alpha
Occup= 0.00000000
1 4.992345266803993E-003
2 1.004974056601383E-003
3 -5.997319323405375E-003
4 -1.391970150539552E-005
5 1.277806568496397E-004
6 5.644901559326934E-003
7 -2.961629508963231E-002
8 -4.496723051021111E-002
9 -0.919090613967178
10 -0.247126511041866
11 -0.100792291654207
12 3.372808995029564E-002
13 7.190329535038283E-002
14 4.198263621373055E-003
15 7.771050441053545E-002
16 -4.923657715613181E-002
17 8.780756528209434E-002
18 -0.211528248324375
Sym= 12a
Ene= -0.197277792915917
Spin= Alpha
Occup= 0.00000000
1 2.858473628339591E-003
2 1.172208615793281E-003
3 -4.030682244132872E-003
4 1.036334082972234E-003
5 -2.221906038433318E-003
6 2.710111655313984E-003
7 -1.939549910805750E-002
8 -0.967997342354319
9 8.109367528852184E-002
10 7.814385747927050E-002
11 -6.429350371146283E-002
12 0.104734412811624
13 1.284426662325121E-002
14 6.951638468917849E-003
15 5.412377036164358E-002
16 -0.144968463210622
17 6.042981577067957E-002
18 -8.478638300857982E-002
Sym= 13a
Ene= -0.183039617572307
Spin= Alpha
Occup= 0.00000000
1 -1.323647628740295E-002
2 -1.660213535015068E-003
3 1.489668982241801E-002
4 1.349978154385076E-003
5 -7.021859509633209E-003
6 -1.649510909568609E-002
7 8.014342167015884E-002
8 -0.248998363442600
9 -0.152979265375295
10 -0.335613088947644
11 0.415466291696735
12 -4.354175363153637E-002
13 -2.802084947284332E-002
14 3.959404917135977E-002
15 -0.331822813385619
16 0.479116189585782
17 -0.322501996617401
18 0.448404537720036
Sym= 14a
Ene= -9.699702115172117E-002
Spin= Alpha
Occup= 0.00000000
1 4.017422003145989E-002
2 2.904469690335463E-002
3 -6.921891693481452E-002
4 -3.738232488088502E-004
5 4.090289946925704E-003
6 3.855145981044249E-002
7 -0.215539727125967
8 3.327859446247223E-002
9 0.289827466435580
10 -0.948860397690820
11 0.155998219965135
12 7.744150837348309E-003
13 0.108324689788049
14 -0.294358320249974
15 0.239174103229868
16 -0.448745479725479
17 6.549327745002126E-002
18 -8.404236374328926E-002
Sym= 15a
Ene= -6.833341530189435E-002
Spin= Alpha
Occup= 0.00000000
1 1.490038219243233E-002
2 -8.175758601172509E-003
3 -6.724623591259823E-003
4 8.626693488050255E-005
5 -5.805381755864211E-003
6 3.302638062640807E-002
7 -8.233213997404158E-002
8 -3.855885044523218E-002
9 0.268440934661459
10 -0.209642188592036
11 4.823424627129797E-002
12 -2.701450549469707E-002
13 0.111032455629429
14 -3.840527448821958E-002
15 -0.350398612912502
16 0.576378073561746
17 0.436327871884140
18 -0.731249382010182
Sym= 16a
Ene= 0.293305189725659
Spin= Alpha
Occup= 0.00000000
1 -3.467713072263985E-003
2 4.021308735394689E-003
3 -5.535956631307038E-004
4 -2.552700695870853E-003
5 5.390326718017244E-003
6 -1.647616184231833E-002
7 9.507178706061076E-003
8 1.389913553847463E-002
9 -1.602061473102945E-002
10 -5.042266765843110E-003
11 -3.418006057062243E-003
12 -0.274927255512148
13 0.822452488421635
14 0.440314276489841
15 -0.815499139186455
16 -0.308259915502073
17 0.818973694334869
18 0.314397289319997
Sym= 17a
Ene= 0.408043871087018
Spin= Alpha
Occup= 0.00000000
1 4.354794551510932E-003
2 4.122903224124354E-003
3 -8.477697775635286E-003
4 2.826566384403642E-003
5 -8.885232332718235E-003
6 2.490345201129811E-003
7 -8.471656049409677E-004
8 -2.126585465435810E-002
9 2.337742000784516E-002
10 -4.974372273325676E-002
11 -0.841392344169915
12 0.382054604420588
13 0.380204369433722
14 -0.480861227204271
15 0.748671693090104
16 0.480599134094078
17 0.747721383987119
18 0.475411438259338Pages: 1