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
1 -5.520093600 2.053237100 -4.601459000
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
1 -1.089262300 4.621108300 -11.068592300
6 -1.102916800 6.763701000 -10.913107800
1 -2.198813200 6.817131900 -11.074086500
8 -0.742384300 7.789666600 -10.050827600
1 -0.020844900 7.539114600 -9.444851000
6 -0.425242400 6.903621400 -12.270617800
1 -0.801407700 6.172662600 -13.001188100
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
1 7.604263400 -0.119351500 -7.750785800
6 -2.076388300 -0.500052900 -10.045525200
1 -1.385779300 0.309598700 -10.324635400
1 -3.050010800 -0.262775700 -10.511511500
6 -1.552196400 -1.823491600 -10.590931000
1 -1.559048900 -1.698753900 -11.689384600
8 -0.231201300 -2.051465100 -10.224855600
1 -0.116049000 -2.247726200 -9.289175800
6 -2.472975200 -2.986978300 -10.247654700
1 -3.469565900 -2.853353600 -10.692228900
1 -2.047519800 -3.930274200 -10.613574700
1 -2.602682100 -3.081026100 -9.160624100
6 1.093246600 -5.459909000 -6.490553000
1 2.123701500 -5.830950000 -6.385010700
1 0.431725700 -6.173708900 -5.968391500
6 0.692089500 -5.405447600 -7.963728800
1 0.805060200 -6.439585000 -8.342563600
8 -0.639552500 -5.048370300 -8.087813600
1 -0.774127400 -4.086928300 -8.003345300
6 1.626835900 -4.505071100 -8.759724400
1 1.668231100 -3.498800300 -8.317798300
1 1.264165900 -4.393687500 -9.789889400
1 2.650681700 -4.904384800 -8.787043100
6 -6.793307400 0.972301400 1.540144600
1 -7.707836600 0.804476400 0.941621000
6 -5.742131500 1.697664300 0.684950000
1 -6.183189200 2.628184600 0.284985900
8 -5.359181900 0.856460900 -0.349364500
6 -4.559052200 2.043798000 1.567048900
1 -4.129180000 1.066711800 1.873766300
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
6 -3.038208500 1.976073700 7.514734000
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
1 -0.149413100 -5.847785500 12.661481500
6 -1.069195000 -7.036847400 9.073829200
1 -0.509211800 -7.248592800 10.000628700
6 -0.740074300 -8.103386100 8.018543100
1 -0.957232800 -9.093409600 8.461765200
8 0.616997200 -7.996263900 7.706742300
6 -1.618045300 -7.913612500 6.793573700
1 -1.235767400 -7.013210900 6.274146000
8 -1.556010500 -9.012185700 5.959680400
1 -1.828096400 -8.750582800 5.057031800
6 -3.078278500 -7.634952900 7.133522700
1 -3.536210800 -8.605901200 7.403037100
8 -3.701607500 -7.113505500 6.002145100
6 -3.277807600 -6.707954800 8.323512300
1 -3.045532900 -5.685235700 7.995480400
8 -2.411650600 -7.069953600 9.369195100
6 -4.697109200 -6.764957600 8.847739000
1 -5.383248400 -6.487253500 8.031912800
1 -4.814301600 -5.983324700 9.624682900
8 -5.022139800 -8.019443000 9.319503800
1 -4.364641800 -8.329456000 9.946104500
6 -4.470886000 -7.860297700 5.146782300
1 -4.425750500 -8.923531900 5.442362800
6 -3.955387500 -7.749694100 3.691128200
1 -4.531166100 -8.489665000 3.098980200
8 -2.600847800 -8.060339800 3.670482300
6 -4.292069900 -6.388969100 3.078584400
1 -3.644726300 -5.633736700 3.577029500
8 -4.100482900 -6.423947100 1.716832400
1 -4.547371100 -5.703693700 1.227985100
6 -5.732774500 -5.973640400 3.377183300
1 -6.391119400 -6.667335300 2.815019200
8 -5.911701200 -4.677571100 2.909345500
6 -6.048362500 -6.134643700 4.850998000
1 -5.380161000 -5.460989700 5.416173700
8 -5.792508300 -7.465622400 5.212941400
6 -7.464330700 -5.800840100 5.260079300
1 -8.164048600 -6.421335600 4.660666300
1 -7.675322100 -4.754696000 4.989284900
8 -7.636889800 -5.978800000 6.616958300
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
8 -5.495625000 -4.632703800 0.173267900
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?

#7

Thanks for the reply, that was probably the problem. Sorry for delayed response