EDA 2 calculation not converging

Questions
#1

Program version: Qchem 5.2

I have tried changing the SCF settings for a large close shell system (F1: 363 atoms ; F2: 71 atoms) with the following options and combinations to solve this EDA 2:

SCF_ALGORITHM GDM and DIIS_GDM
THRESH 14
FRGM_METHOD STOLL and GIA
UNRESTRICTED TRUE and FALSE
max_scf_cycles from 300 to 1000

Nothing seems to converge and i do not have more ideas.

#2

Can you please provide a full input file?

#3

This is the standard setup

$molecule
0 1

0 1
6 4.874915500 6.675364800 -1.288818800
1 4.688253000 7.742078200 -1.079992700
6 6.384409800 6.417619800 -1.387469200
1 6.876707400 6.910776900 -0.530639500
8 6.827794100 6.943317800 -2.592845700
6 6.714671700 4.931649300 -1.317286000
1 6.471713000 4.545312100 -2.325615300
8 8.055681200 4.767995300 -1.045573200
1 8.336084900 3.864516500 -1.281872100
6 5.834812600 4.123201100 -0.352994400
1 6.169795500 4.314443200 0.684413600
8 5.936733500 2.766930100 -0.656671700
6 4.378025200 4.552510100 -0.479218000
1 4.048335300 4.314155200 -1.504162200
8 4.310877000 5.936548200 -0.271047700
6 3.414864600 3.899701700 0.471092600
1 2.382966200 4.123551800 0.140886000
1 3.541326700 2.807941600 0.420724300
8 3.631798900 4.323394300 1.778348300
1 3.698772400 5.282633500 1.829752000
6 6.804390800 1.862374500 -0.091811100
1 7.483435000 2.366474100 0.617734400
6 7.656325900 1.223245000 -1.217377200
1 8.322882200 0.475696000 -0.743311700
8 8.384207300 2.235437700 -1.816927200
6 6.689855800 0.496086900 -2.141163500
1 6.049782900 1.268727900 -2.602063500
8 7.325459200 -0.265085600 -3.126635200
1 6.680798900 -0.802242200 -3.644603200
6 5.789904800 -0.426782100 -1.334224200
1 6.429586600 -1.237137200 -0.933904000
8 4.834996100 -0.962596900 -2.191308000
6 5.131761300 0.219289700 -0.130136900
1 4.399780200 0.960203900 -0.504619500
8 6.116884800 0.886563500 0.600537200
6 4.347664100 -0.803845000 0.703594500
1 3.285159500 -0.733992800 0.409506700
1 4.392158800 -0.470453300 1.748883600
8 4.784518100 -2.120355800 0.648135700
1 4.654967700 -2.543261300 -0.214972600
6 4.914845500 -2.261942200 -2.620459400
1 5.939845700 -2.648698900 -2.474584500
6 4.593880100 -2.290102100 -4.116816100
1 4.817340100 -3.304679400 -4.493784400
8 5.441144500 -1.368698800 -4.736492800
6 3.100488900 -2.056158600 -4.356506000
1 2.875626100 -1.015607300 -4.046149400
8 2.779061400 -2.224313600 -5.681232300
1 2.234083000 -3.013733300 -5.875934100
6 2.254933500 -2.941152300 -3.422010100
1 2.416769800 -4.000046900 -3.702486500
8 0.921933000 -2.598076100 -3.563775600
6 2.703572700 -2.754901300 -1.974808000
1 2.555183400 -1.688148700 -1.729400300
8 4.073278800 -3.069313100 -1.878143300
6 1.927027800 -3.546126400 -0.946606800
1 0.859361600 -3.459818900 -1.202251200
1 2.194329200 -4.617937800 -1.057733600
8 2.094712500 -3.082204400 0.336621600
1 2.999615200 -3.057939600 0.678529800
6 -0.107924200 -3.450198700 -3.895571400
1 0.031679500 -4.437219200 -3.413951400
6 -0.178966300 -3.660080900 -5.421995000
1 -1.007905600 -4.355746600 -5.639996600
8 1.024489300 -4.205667300 -5.866545600
6 -0.486227700 -2.320787900 -6.072692100
1 0.373243500 -1.652605000 -5.878223200
8 -0.722604800 -2.428400500 -7.437419400
1 -1.246882600 -1.662194500 -7.797527700
6 -1.715756500 -1.704568400 -5.422081800
1 -2.574322600 -2.373805700 -5.635401300
8 -1.917362400 -0.483743400 -6.017393300
6 -1.605687300 -1.618621100 -3.907127200
1 -0.781540200 -0.933869900 -3.644914600
8 -1.289744100 -2.916390700 -3.426734300
6 -2.867156800 -1.066202500 -3.272591200
1 -2.769532300 -1.163733900 -2.175931000
1 -2.860584100 0.013262000 -3.486414200
8 -4.052727400 -1.589040100 -3.751850600
1 -4.198128900 -2.513409900 -3.441823300
6 -3.136946200 -0.078670800 -6.523762100
1 -3.818898100 -0.947024800 -6.568272200
6 -2.904114100 0.436914900 -7.951030100
1 -3.893722900 0.617685600 -8.413713100
8 -2.223751000 -0.557520800 -8.650860600
6 -2.165719000 1.764192200 -7.901975400
1 -1.160210200 1.543825500 -7.481566300
8 -2.088314000 2.344615300 -9.146530900
1 -1.833439700 3.286850400 -9.102129000
6 -2.825874600 2.720942600 -6.907936100
1 -3.823794900 3.005540900 -7.296989000
8 -2.000595400 3.835723100 -6.838561000
6 -3.012191600 2.067807200 -5.546453300
1 -1.994921800 1.885429300 -5.150389700
8 -3.710648700 0.863073900 -5.725203700
6 -3.777921700 2.908971000 -4.534391100
1 -3.361879300 3.930780800 -4.583193300
1 -3.520915700 2.520462000 -3.525572100
8 -5.126738000 2.939294600 -4.751976600
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6 -2.407770000 5.133522500 -6.971997100
1 -3.441747700 5.172493600 -7.359470200
6 -1.482272200 5.832533700 -7.990903500
1 -1.881592200 6.845736100 -8.175271600
8 -1.513759500 5.074153900 -9.155914900
6 -0.096895400 5.967374900 -7.370934800
1 0.271213300 4.941762500 -7.185036800
8 0.793760700 6.672924700 -8.171623200
1 1.674174700 6.810744200 -7.753029700
6 -0.198498400 6.638108100 -6.005690100
1 -0.607957400 7.658827200 -6.151058900
8 1.074099400 6.710665200 -5.469998900
6 -1.155914700 5.864629200 -5.110671200
1 -0.729245500 4.850171600 -4.975853900
8 -2.395144300 5.786247800 -5.755553400
6 -1.327846400 6.470936400 -3.737734800
1 -2.035212000 7.316952600 -3.818306000
1 -0.367284300 6.899300900 -3.424522800
8 -1.722771400 5.553367200 -2.769115400
1 -2.565877700 5.126861600 -2.937798100
6 1.716657300 7.901691500 -5.227865200
1 1.262137800 8.711458100 -5.826612700
6 3.176080700 7.753542400 -5.666202300
1 3.647680400 8.745197600 -5.567915400
8 3.201185500 7.358544300 -7.004834000
6 3.874118300 6.776650800 -4.739055900
1 3.392647500 5.787551900 -4.869789200
8 5.235865300 6.691607800 -4.991831500
1 5.722889800 6.384189300 -4.203306000
6 3.653674700 7.225333400 -3.302941200
1 4.111228200 8.227961200 -3.194990300
8 4.302421500 6.321165800 -2.490024300
6 2.174329700 7.365737500 -2.972479300
1 1.706311000 6.366403800 -3.056206700
8 1.611490700 8.260275000 -3.899706800
6 1.922837200 7.897983900 -1.578561900
1 0.828979500 7.937742300 -1.416609900
1 2.291143600 7.165262400 -0.845398100
8 2.541296800 9.116571800 -1.366902400
1 2.280698600 9.762906600 -2.026012000
6 7.907653400 7.812992100 -2.684228600
1 7.672986100 8.776711200 -2.193627300
1 8.797054200 7.386821600 -2.186399400
6 8.219566100 8.090187300 -4.153520300
1 9.056041600 8.814168100 -4.145068600
6 8.700692700 6.832138400 -4.868187800
1 9.646317800 6.469811200 -4.439811500
1 8.864004700 7.049280800 -5.932506200
1 7.973580700 6.010194900 -4.789246900
8 7.151534500 8.697336600 -4.793488600
1 6.410487000 8.088115900 -4.945122600
6 4.244736500 7.800689400 -7.824372000
1 5.176837300 7.863621400 -7.240505200
1 4.412373600 7.053599200 -8.614199200
6 3.958740800 9.154226500 -8.459619500
1 4.852320000 9.378231400 -9.081255400
6 2.736257700 9.135164100 -9.361195000
1 1.838534600 8.872827100 -8.785996800
1 2.568107100 10.120679800 -9.820647000
1 2.840163900 8.407436200 -10.178169400
8 3.822815400 10.086110900 -7.431012700
1 3.638435900 10.974425700 -7.733249900
6 9.266576000 2.083130400 -2.889149000
1 9.078890800 1.131433200 -3.407727600
1 10.310709000 2.048843100 -2.527618300
6 9.112245900 3.246832600 -3.870907300
1 9.358006700 4.167635400 -3.310656000
8 7.803431300 3.384702600 -4.301556800
1 7.491504600 2.632497900 -4.845968200
6 10.087494400 3.107262500 -5.028118400
1 10.003588100 3.977318200 -5.693003000
1 11.130077100 3.035018100 -4.686435600
1 9.852820700 2.207973800 -5.618924700
6 -0.815388400 5.384582900 -10.325748700
1 0.274400000 5.291491300 -10.163079700
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6 -1.102916800 6.763701000 -10.913107800
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1 -0.604969800 7.912608900 -12.664639000
1 0.663988600 6.769627300 -12.175938100
6 4.995876200 -0.242283100 -5.461965800
1 4.574599400 0.517284800 -4.782729000
1 4.199617900 -0.540465000 -6.159504100
6 6.133102600 0.388676300 -6.253283500
1 5.645265500 1.164841300 -6.867850700
8 7.064154800 1.049896400 -5.442443900
1 7.351275800 0.542382800 -4.658430900
6 6.808925200 -0.611191100 -7.175388100
1 7.255561400 -1.430304600 -6.593004900
1 6.090177000 -1.053957400 -7.879581700
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8 -3.638109400 2.819549800 0.897915700
1 -3.035836400 3.286797200 1.512731500
6 -4.981213300 2.727284600 2.856716600
1 -5.325748400 3.749422500 2.604562400
8 -3.840805000 2.790983700 3.646086000
6 -6.128665600 2.012915200 3.561855400
1 -5.729525300 1.073722400 3.980568400
8 -7.148250400 1.735741700 2.628004000
6 -6.734093100 2.859011600 4.661357500
1 -7.470508900 2.236805000 5.208746400
1 -5.944500200 3.114099400 5.386875900
8 -7.293429100 4.018981800 4.162142700
1 -7.902654300 3.817150600 3.448180800
6 -3.460777800 3.876708500 4.398863100
1 -4.153624300 4.718051900 4.219309500
6 -2.043165700 4.291854600 3.970947800
1 -1.821722900 5.265625400 4.449898600
8 -2.041346900 4.414511200 2.587183700
6 -0.976471900 3.318098100 4.485397100
1 -1.046411400 2.413836400 3.845676300
8 0.265022500 3.893454700 4.424919700
1 0.939076900 3.385608600 3.913886300
6 -1.267332800 2.863569600 5.916601400
1 -1.099993600 3.747325300 6.562356300
8 -0.385135800 1.846176300 6.283922500
6 -2.723711900 2.475954000 6.116084100
1 -2.961032600 1.636385900 5.437876900
8 -3.503973800 3.577129000 5.744117800
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1 -2.774433000 0.904439200 7.528456300
1 -4.132594800 2.022743200 7.631284200
8 -2.446942900 2.635274600 8.579542000
1 -1.478141500 2.523100000 8.603452200
6 0.579612700 2.093517500 7.228925200
1 0.771918600 3.178534500 7.268053000
6 1.915038200 1.412502200 6.899548800
1 2.657268900 1.877062500 7.572791000
8 2.306967800 1.666021200 5.605901900
6 1.924394800 -0.067079400 7.239278600
1 1.274636700 -0.596672200 6.515969400
8 3.227884400 -0.537789200 7.182394500
1 3.233895000 -1.516504000 7.309041200
6 1.300059700 -0.384646900 8.592620800
1 1.985617100 -0.036015300 9.392451600
8 1.096048500 -1.755293800 8.685092300
6 -0.035588700 0.334848900 8.723396100
1 -0.670222500 -0.085032300 7.926156000
8 0.133363300 1.716471200 8.500329700
6 -0.738428500 0.084789700 10.043311800
1 -0.530050400 -0.959234000 10.324846900
1 -0.247409600 0.715501500 10.812779200
8 -2.104763200 0.267596800 9.997376700
1 -2.375800200 1.175398900 9.776503600
6 1.898385500 -2.680580800 9.304004000
1 2.799658600 -2.190441100 9.718414400
6 2.352850200 -3.747625100 8.277069200
1 3.009070700 -4.459066800 8.817855800
8 3.063398800 -3.116496500 7.266387700
6 1.128066300 -4.524312500 7.804440000
1 0.463776400 -3.806447000 7.281974400
8 1.470185300 -5.583339800 6.980513900
1 0.992352000 -6.414270400 7.207183300
6 0.398720300 -5.074601900 9.027478400
1 1.096383900 -5.751229300 9.556381800
8 -0.712899600 -5.784411400 8.599884800
6 0.057661100 -3.968704800 10.022668100
1 -0.661580400 -3.277341600 9.543881700
8 1.233255600 -3.284201600 10.347425100
6 -0.606735600 -4.521977400 11.261231100
1 -0.714385400 -3.682713900 11.973203000
1 -1.630024200 -4.832233300 10.969706900
8 0.123955200 -5.572279300 11.788874200
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1 -7.364163800 -6.860136700 6.885505900
6 -6.935036800 -4.308062700 2.064869000
1 -7.522617100 -5.206660800 1.797630500
6 -6.357312500 -3.721750000 0.768659400
1 -7.218419100 -3.538286700 0.097086300
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6 -5.714159800 -2.373430000 1.057220800
1 -4.935001300 -2.529724100 1.832092900
8 -5.176729800 -1.831960400 -0.088158400
1 -5.129676900 -0.851476700 -0.073410200
6 -6.782310900 -1.475151600 1.673377100
1 -7.620553800 -1.390770100 0.951540100
8 -6.248289000 -0.230368600 1.913511200
6 -7.345452100 -2.111315200 2.943711500
1 -6.539239300 -2.116677600 3.699774400
8 -7.796861500 -3.414559700 2.654702300
6 -8.530177300 -1.332514700 3.478142500
1 -8.807976100 -1.753947700 4.464829500
1 -8.213014600 -0.293206500 3.656326600
8 -9.581704300 -1.342288700 2.583176500
1 -9.795277600 -2.242196300 2.326480200
6 3.419004700 -3.708235700 6.043438700
1 3.802293000 -4.727865200 6.214530600
1 2.536416000 -3.799887400 5.390590800
6 4.486451700 -2.890966500 5.316488800
1 4.737948700 -3.496507900 4.426414200
6 5.750246100 -2.733787200 6.151877100

0 1
6 -1.816894700 -0.456105600 3.779987000
7 -2.447359800 -0.914844000 4.986655400
6 -1.748354400 -1.468485300 6.045610400
6 -3.811618800 -0.920916300 5.182974100
8 -0.568544400 -1.709777100 6.025571400
1 -3.057938700 -1.154831400 2.178578000
6 -2.035966200 -1.343871000 2.556018000
6 -1.058930900 -0.978942300 1.423383200
6 -1.942443900 -2.826767500 2.909132000
1 -0.037246100 -1.205384300 1.785840400
6 -1.142851500 0.506542300 1.059840300
6 -1.320097300 -1.877373800 0.219467200
6 -1.168258800 -3.342235600 0.584830900
1 -0.131018100 -3.513566000 0.916897700
6 -2.123832700 -3.724103700 1.699104800
1 -1.324892000 -3.978340000 -0.297721100
1 -1.992619600 -4.777379100 1.983782700
1 -3.162592700 -3.639790600 1.337697600
1 -0.968703300 -3.028313200 3.389371600
1 -2.712442200 -3.073102700 3.655994600
1 -0.742054700 -0.387914800 4.002393700
1 -2.183839500 0.560414100 3.573214400
7 -0.550253400 0.861865900 -0.193562000
1 -2.205925700 0.786837000 1.008128000
1 -0.723255700 1.112216100 1.896073700
6 -2.715981100 -1.712289600 7.178518400
1 -3.567134600 -2.446396000 9.504373200
6 -3.818287700 -3.224567900 8.768604200
1 -3.771184700 -4.184702600 9.298074800
6 -2.847608800 -3.188857100 7.573260400
6 -5.203195400 -3.001072400 8.109307100
1 -1.891577400 -3.697648600 7.735873100
6 -3.707651300 -3.722532400 6.421480200
1 -2.437107400 -1.090167500 8.044031900
6 -4.099822100 -1.380845500 6.586822700
1 -4.008801200 -4.769124800 6.540091600
1 -3.220576100 -3.641558500 5.438344700
6 -4.849761900 -2.727749100 6.642545700
1 1.190165400 -0.254190800 0.078952200
6 0.856742500 0.695074700 -0.370536400
6 1.220664300 0.664170000 -1.848095000
1 1.432601600 1.503903500 0.138865600
1 2.312932400 0.673723700 -1.964642100
6 -1.058773800 2.022715700 -0.861876000
1 -2.346067200 -1.685756700 -0.147700900
1 -0.647718100 -1.600466100 -0.604016500
1 0.876158100 -0.306916100 -2.261700000
7 0.615342100 1.740976100 -2.601098800
6 -0.786989000 1.962338400 -2.343511200
1 -1.405392100 1.169109500 -2.804459800
8 -4.618653400 -0.618583100 4.340849600
1 -4.651889100 -0.586457200 7.109325600
1 -5.694929300 -2.786757300 5.945434000
1 -5.832709600 -3.901173200 8.171178900
1 -5.773791100 -2.179677200 8.565920000
6 3.602474700 2.535809300 -3.365650300
1 3.576603300 2.247417400 -2.314443400
6 4.773752500 3.044968200 -3.911766600
6 2.454356500 2.429939300 -4.171156200
1 5.671940000 3.142382000 -3.303935600
6 4.832902900 3.455121400 -5.255386900
1 5.762173600 3.880619000 -5.633789600
6 3.717955600 3.352898000 -6.078180900
16 0.954443800 2.755355700 -6.237370700
7 0.247260500 2.248702600 -4.847426700
6 2.533931900 2.845231600 -5.527959100
6 1.072978200 2.093465100 -3.840086000
1 -1.084603800 2.906271000 -2.819112000
1 -0.598917200 2.958384300 -0.474145000
1 -2.138703700 2.116230000 -0.683352800
1 3.752051700 3.699663400 -7.112980100
$end

$rem
jobtype eda
eda2 2
method bp86
dft_d d3_bj
basis def2-svp
max_scf_cycles 300
scf_print_frgm = true
symmetry false
sym_ignore true
DISP_FREE_X B88
DISP_FREE_C P86
MEM_STATIC 3750
SCF_GUESS FRAGMO
FRGM_LPCORR RS_EXACT_SCF
FRGM_METHOD STOLL !Puede ser GIA
EDA_CLS_DISP TRUE
UNRESTRICTED TRUE
SCF_CONVERGENCE 9
eda_bsse true
$end

#4

The SCF calculation for the first fragment seems extremely difficult to converge (I was able to reproduce that), and it doesn’t seem to be a problem specific to EDA2. I will look more into this.

#5

Thanks for your time, are there any news on this calculation?

#6

Hello. Sorry for the delay. I tried running the first fragment using BLYP and B3LYP. BLYP behaves pretty much the same as BP86, and B3LYP converges in 209 cycles, which is still not ideal.

I looked more carefully at your system and found a few unsaturated oxygen atoms and in particular an unsaturated carbon atom (atom 361, 363). The DFT problem would certainly not be too happy with that. Is there any chance for you to do calculations with properly terminated carbon chains?