CDFT multipliers issue with CDFT freq calculation

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Jae Eun Lee

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Mar 21, 2021, 11:42:16 PM3/21/21

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Dear all

I am trying to run a CDFT freq calculation with an organic molecule called IDFBR with oxygen molecule (100 atoms in total). I have successfully calculated CDFT opt but when I ran CDFT freq with the final geometry of CDFT opt with the same convergence criteria, I got the following error message under NWChem Nuclear Hessian and Frequency Analysis section:

------------------------------------------------------------------------

CDFT: Unable to improve the multipliers 0

------------------------------------------------------------------------

I have been trying to improve the multipliers by increasing number of cdft_maxiter but I could not improve the multipliers further. I used the same settings for CDFT opt but I managed to converge it successfully. Could anyone help me explain why there is the multipliers issue with CDFT freq ? I have checked the github and forum but I could not find any solutions relating to this issue.

thank you!

jae

ps. The purpose of doing freq cal is to just check whether it is the minimum.

Here are the input files for CDFT opt and CDFT freq

CDFT opt

echo

start IDFBR01_o201_b3lyp_6-31g**_cdft_n1

title "IDFBR01_o201_b3lyp_6-31g**_cdft_n1"

memory total 124000 mb

#Coordinates of IDFBR-O2 system

geometry full units angstroms print xyz nocenter noautosym

C -4.71219019 2.11176267 -0.61629988

C -3.32984989 2.05700256 -0.68582386

C -2.66568457 0.90380747 -0.27099216

C -3.40606488 -0.18755979 0.21332348

C -4.78161993 -0.13390786 0.27460873

C -5.47171435 1.02131883 -0.14876420

H -5.22770066 3.00994474 -0.92850238

H -5.34002933 -0.97111616 0.68233274

C -6.93302377 1.05546549 -0.11881067

C -7.69577388 2.26045024 0.02739374

C -7.68816553 -0.11185353 -0.23124314

C -9.14692289 2.22258972 0.06775902

C -9.08275745 -0.15390514 -0.19952011

H -7.16595394 -1.04922458 -0.38814358

C -9.87593493 0.98796514 -0.04951415

H -9.55148514 -1.12385471 -0.31636999

N -9.70140587 3.41688909 0.22820030

N -7.20875184 3.49354494 0.16618614

S -8.48359328 4.50178244 0.32199109

C -11.29588085 1.02888215 -0.01095501

H -11.73550834 2.01845153 0.09394527

C -12.22115351 0.02815084 -0.08130405

C -13.64897205 0.32310924 -0.01912366

O -14.18278510 1.40964226 0.09193778

N -14.39365906 -0.87142868 -0.11103428

S -11.97840689 -1.70269597 -0.23630687

C -13.70013407 -2.03443019 -0.22512596

C -15.84761753 -0.81894912 -0.05588609

H -16.13128262 0.14222540 -0.48852742

H -16.22060652 -1.62972512 -0.68436891

C -16.37137251 -0.94612118 1.36494499

H -17.46391593 -0.89780283 1.36301659

H -16.07215680 -1.90139453 1.80224400

H -15.99459736 -0.13239356 1.98892791

S -14.31787718 -3.56142654 -0.34683685

H -2.77722586 2.91250225 -1.06211661

C -1.25264885 0.57148073 -0.21672831

C -1.12070384 -0.72922157 0.30890821

C -2.48326886 -1.31936821 0.63313572

C -0.12695217 1.31344705 -0.58698829

C 0.12440280 -1.30754246 0.47235786

C 1.25011462 -0.56553771 0.10219403

C 2.66320093 -0.89761202 0.15697541

C 1.11814922 0.73513950 -0.42351142

C 3.32750109 -2.05054127 0.57234411

C 3.40354402 0.19388887 -0.32710152

C 2.48069630 1.32540551 -0.74754458

C 4.70991904 -2.10481043 0.50381033

H 2.77493143 -2.90618090 0.94840073

C 4.77914734 0.14070368 -0.38747009

C 5.46938946 -1.01413569 0.03671723

H 5.22554206 -3.00274660 0.81654187

H 5.33750362 0.97804976 -0.79497476

C 6.93074699 -1.04751200 0.00829541

C 7.69439791 -2.25210337 -0.13645401

C 7.68507555 0.12030896 0.12095931

C 9.14559063 -2.21342292 -0.17485790

N 7.20827548 -3.48551435 -0.27558223

C 9.07967235 0.16315842 0.09108214

H 7.16213810 1.05750418 0.27646398

C 9.87374213 -0.97837644 -0.05668844

N 9.70097560 -3.40745093 -0.33417308

S 8.48390740 -4.49306186 -0.42939039

H 9.54761389 1.13354767 0.20738626

C 11.29382531 -1.01865275 -0.09082473

H 11.73427483 -2.00809235 -0.19348296

C 12.21833845 -0.01733664 -0.01879765

C 13.64657482 -0.31173291 -0.07390147

S 11.97422395 1.71319490 0.13757887

O 14.18150846 -1.39869582 -0.17485448

N 14.38993154 0.88465137 0.00362349

C 13.69556013 2.04664013 0.12277455

C 15.84467742 0.83083568 -0.02107297

S 14.31180958 3.57500093 0.23461889

H 16.10397898 -0.04140801 -0.62393727

H 16.18944984 1.73846857 -0.51986893

C 16.43702600 0.71754576 1.37375389

H 17.52803539 0.67585773 1.31089322

H 16.16239136 1.58317632 1.98084826

H 16.08838270 -0.19221923 1.86795793

H -0.23334844 2.31611598 -0.99208964

H 0.23080270 -2.31018975 0.87751394

C -2.74913592 -2.58944739 -0.18508483

H -2.65869456 -2.39011511 -1.25571883

H -2.03511809 -3.37569566 0.07935177

H -3.75695817 -2.96919327 0.00972915

C -2.61619814 -1.61772100 2.13231343

H -2.42913723 -0.71996560 2.72656913

H -3.62230985 -1.97975971 2.36547202

H -1.90025529 -2.38737230 2.43738308

C 2.61399061 1.62323337 -2.24680161

H 3.62011022 1.98534057 -2.47981561

H 2.42723415 0.72523232 -2.84078100

H 1.89800584 2.39265732 -2.55234442

C 2.74613614 2.59582097 0.07028173

H 2.03207546 3.38186508 -0.19464235

H 2.65542882 2.39686735 1.14096443

H 3.75394809 2.97566106 -0.12439772

O 7.22250835 -3.71522435 1.71113133

O 7.23077480 -3.84863992 2.86501456

end

#setting basis set

basis

* library 6-31G**

end

driver

MAXITER 1000

GMAX 0.00045

GRMS 0.00030

XMAX 0.00180

XRMS 0.00120

end

set geometry full

charge 0

dft

xc b3lyp

tol2e 1d-9

direct

iterations 1000

mult 1

grid xfine

odft

convergence energy 1e-6

convergence density 1e-8

convergence nolevelshifting

cdft 1 98 charge 0.0

cdft 99 100 charge 0.0

cdft 1 98 spin 0.0

cdft 99 100 spin 0.0

vectors output IDFBR01_o201_b3lyp_6-31g**_n1.movecs

end

set dft:cdft_maxiter 1000

task dft optimize

CDFT freq

echo

start IDFBR01_o201_b3lyp_6-31g**_cdft_freq_n1

title "IDFBR01_o201_b3lyp_6-31g**_cdft_freq_n1"

memory total 124000 mb

#Coordinates of IDFBR-O2 system

geometry "full" units angstroms print xyz nocenter noautosym

C -4.77509720 2.06417834 -0.70850590

C -3.38613866 2.01962786 -0.78696168

C -2.70887895 0.88971603 -0.32167009

C -3.43113183 -0.19244268 0.22212530

C -4.81325680 -0.14789496 0.29296305

C -5.51312456 0.98561338 -0.17786553

H -5.30125953 2.93997536 -1.06586524

H -5.36497775 -0.96937072 0.74091406

C -6.98811947 1.00500237 -0.13379499

C -7.75598545 2.20231934 0.10045603

C -7.73527345 -0.15090083 -0.30750410

C -9.20794848 2.15897977 0.15265303

C -9.14900071 -0.19501165 -0.25814968

H -7.21430418 -1.07759589 -0.52298126

C -9.93530533 0.92702641 -0.03231733

H -9.61521668 -1.15909808 -0.42430462

N -9.76999769 3.34557144 0.39397881

N -7.26018223 3.42774119 0.31141421

S -8.54197007 4.42602411 0.54445716

C -11.37823799 0.96752339 0.02682131

H -11.81122407 1.95333803 0.18087606

C -12.29601949 -0.02594469 -0.07345996

C -13.74286796 0.28983775 0.02120062

O -14.23852227 1.38916564 0.18751251

N -14.51298356 -0.88525563 -0.11219918

S -12.08141386 -1.76176359 -0.30529985

C -13.83906639 -2.06443100 -0.28277189

C -15.98065019 -0.79822426 -0.03309337

H -16.24338043 0.17924081 -0.44188458

H -16.38099343 -1.58272625 -0.67710538

C -16.49282574 -0.94234436 1.39910986

H -17.58409953 -0.86177603 1.40600965

H -16.21939775 -1.91454164 1.81695696

H -16.08857787 -0.15147880 2.03645602

S -14.47168945 -3.57710172 -0.45654509

H -2.84350860 2.86060517 -1.20900030

C -1.28093146 0.57527675 -0.26837907

C -1.12717310 -0.70344550 0.31468658

C -2.48550851 -1.30147161 0.68323587

C -0.17061275 1.32044467 -0.68652917

C 0.13505020 -1.25695437 0.48771530

C 1.24534442 -0.51179761 0.06958398

C 2.67338326 -0.82638267 0.12303843

C 1.09157538 0.76690012 -0.51353343

C 3.34962774 -1.95555235 0.59249281

C 3.39547544 0.25580018 -0.42084418

C 2.44996482 1.36482756 -0.88193012

C 4.73840788 -2.00144205 0.51375267

H 2.80617479 -2.79355035 1.01934850

C 4.77805988 0.21112834 -0.49062699

C 5.47450572 -0.92399665 -0.02118786

H 5.26746833 -2.86997517 0.88559657

H 5.33319271 1.03222253 -0.93551845

C 6.94903263 -0.94964858 -0.06436539

C 7.70337440 -2.14189284 -0.35720308

C 7.70553100 0.18906192 0.16853324

C 9.15641649 -2.11751116 -0.38185560

N 7.19201772 -3.34342655 -0.65113615

C 9.12053651 0.21647367 0.13742502

H 7.19112308 1.11051850 0.42035139

C 9.89567006 -0.90580267 -0.12588275

N 9.70512387 -3.29775326 -0.67908476

S 8.46338518 -4.34665720 -0.90864642

H 9.59704254 1.16644388 0.34940412

C 11.33898539 -0.96360767 -0.16294321

H 11.76078915 -1.94439367 -0.37077584

C 12.26853441 0.00748779 0.01606071

C 13.71233024 -0.32282852 -0.07788257

S 12.07458542 1.72663646 0.36223422

O 14.19540007 -1.41804104 -0.29891975

N 14.49606626 0.83321440 0.12470971

C 13.83630438 2.00562700 0.37729280

C 15.96397344 0.72495084 0.08596108

S 14.48684053 3.49454819 0.65720706

H 16.18505971 -0.07151924 -0.62700607

H 16.34286623 1.67355833 -0.29750764

C 16.55726335 0.40526440 1.45713144

H 17.64551451 0.32626565 1.37416250

H 16.32592776 1.19386873 2.17762473

H 16.17397648 -0.54724552 1.83251113

H -0.29765707 2.30289447 -1.13400181

H 0.26210536 -2.23947597 0.93501500

C -2.74686090 -2.61932652 -0.07986636

H -2.67258782 -2.47097052 -1.16072733

H -2.02008371 -3.38489696 0.21082516

H -3.74667291 -3.00504765 0.14542617

C -2.59962534 -1.54133117 2.20558323

H -2.41808788 -0.61938030 2.76476124

H -3.59779276 -1.90862691 2.46586441

H -1.87117743 -2.28991882 2.53399796

C 2.56426373 1.60475057 -2.40426666

H 3.56250553 1.97195865 -2.66435860

H 2.38276433 0.68281690 -2.96348122

H 1.83588531 2.35338904 -2.73274706

C 2.71141966 2.68263537 -0.11876974

H 1.98498234 3.44842342 -0.40974819

H 2.63668794 2.53432329 0.96207180

H 3.71142237 3.06804372 -0.34374889

O 7.72713969 -3.63893232 2.38563524

O 8.14699960 -3.68863883 3.52631641

end