CDFT for C60-rubrene

Just Got Here

4:43:18 AM PDT - Tue, May 19th 2015
Hello everybody! Since quite a while we are trying to run CDFT calculations on a molecular dimer with C60 being negatively charged and rubrene being positively charged. However, we are running into the error "Unable to improve the multipliers" again and again. We tried it with the fragment version, we tried it with a minimum input. We checked all posts on similar problems in the forum. Nothing helped, but in 2006 there was a similar publication already on that using NWChem, so it should basically work. Here is the output: In the output it gives tons of " nbf_ao .ne. nmo " ending then "CDFT: Unable to improve the multipliers". I hope you can help us with that problem. We also tried a bunch of different basis sets but it never succeeded. The input will be posted next since the forum thinks this message is too long... Thank you and have a nice week! Sebastian Radke

Just Got Here

4:44:18 AM PDT - Tue, May 19th 2015
Here is the input: echo start rubrene1 geometry C 0.64836229 5.19626845 -1.97859955 C -0.73341822 5.61536899 -1.82754182 C -1.26882199 6.54845570 -2.78370528 C -0.53878965 6.95179527 -3.86815306 C 0.78629158 6.45590026 -4.07276046 C 1.35753643 5.61084571 -3.16122222 H -2.27202168 6.91804159 -2.63738481 H -0.96539192 7.64547783 -4.58070217 H 1.34128281 6.76158730 -4.94993849 H 2.36444353 5.25214555 -3.30977126 C 0.52355771 4.02847521 0.17994589 C -0.92365989 4.18691166 0.15975079 C -1.50627914 5.09479765 -0.77698133 C 1.26839082 4.44098505 -0.96893275 C 0.33427589 2.89897057 2.35396771 C -1.10312436 2.80280239 2.17906535 C -1.71503093 3.43855230 1.08627280 C 1.12990228 3.47494351 1.34987827 C 0.14641660 1.66218153 4.46050291 C -1.25647196 1.50712206 4.25185201 C -1.85512001 2.05113657 3.14774490 C 0.91086782 2.33473968 3.54561928 H 0.60705615 1.23545822 5.34133526 H -1.84521889 0.94642065 4.96531162 H -2.91342650 1.91741308 2.98854917 C 5.23199763 2.96348773 -1.76306171 C 4.11402414 2.14177827 -1.92487863 C 2.83922353 2.63873689 -1.64803930 C 2.66296953 3.95723615 -1.20737633 C 3.78696073 4.78227548 -1.07266693 C 5.06401610 4.28559321 -1.33700732 H 6.22347799 2.58026580 -1.96592287 H 4.22847820 1.11932917 -2.25915938 H 1.97090846 2.01065810 -1.77117143 H 3.65733959 5.79867283 -0.72999965 H 5.92619387 4.92522808 -1.20251705 C 5.30418578 4.02981470 2.23738586 C 4.84927099 2.77228996 1.82801879 C 3.49986796 2.57520350 1.53219965 C 2.59176055 3.63824886 1.61747753 C 3.05356464 4.89466675 2.03659899 C 4.40085529 5.09048805 2.34709873 H 6.35086253 4.18023448 2.46725779 H 5.54388308 1.94830589 1.73266278 H 3.15097286 1.60787297 1.20562803 H 2.35031245 5.71368216 2.11135102 H 4.74332747 6.06531691 2.66976472 C -5.40658540 6.75391518 -0.03166506 C -5.21618326 5.91489416 -1.13440174 C -3.95782683 5.36994681 -1.39352554 C -2.87732625 5.63830631 -0.54262323 C -3.07574455 6.48549795 0.55857662 C -4.33030039 7.04305591 0.81180310 H -6.38312261 7.17522613 0.16786898 H -6.04751495 5.67768521 -1.78499604 H -3.81363631 4.70717604 -2.23471237 H -2.24136130 6.69463201 1.21483723 H -4.46774858 7.69554908 1.66443230 C -5.83492837 2.54229914 0.22166707 C -4.80826861 2.07177597 -0.60158059 C -3.48134956 2.39393033 -0.31437989 C -3.15763518 3.17829625 0.80419671 C -4.19385793 3.63911265 1.62748118 C -5.52314397 3.33129953 1.33366501 H -6.86602083 2.30215488 -0.00197847 H -5.03834889 1.46048949 -1.46458774 H -2.68536242 2.04755701 -0.95682372 H -3.95398444 4.26245948 2.47690942 H -6.31371417 3.71355824 1.96572991 H 1.97371810 2.43584135 3.70073280 C 1.60173057 -6.47319331 0.45005668 C 2.34622291 -5.64763886 1.39123894 C 3.29662040 -4.84592673 0.63274443 C 0.73110359 -3.13301432 3.36318150 C 1.97874824 -3.72721959 2.90010648 C 1.70074363 -5.09907821 2.49935785 C 2.09259516 -6.18233222 -0.89006985 C 3.14065898 -5.17686206 -0.77727934 C 0.24427351 -6.71648040 0.65746372 C -0.42963378 -6.14489922 1.81517873 C -1.77264495 -5.75546593 1.40747279 C 3.68255634 -2.48914217 0.00474817 C 3.56207686 -3.53116528 1.01563981 C 2.88899707 -2.95945747 2.17400376 C -0.31666362 -4.13886637 3.25048555 C 0.28244959 -5.35355502 2.71604943 C -0.68230434 -6.67977277 -0.46575496 C -1.92914216 -6.08620876 -0.00225517 C 3.08385843 -1.27345705 0.53854308 C 2.59402860 -1.56303711 1.87982211 C 3.53418178 -2.80617473 -1.34551972 C 3.25603310 -4.17901205 -1.74444540 C 2.32914147 -4.14250109 -2.86772224 C -3.10209960 -3.70614777 1.04172599 C -2.34664882 -4.59161407 1.91832741 C -1.60266246 -3.76576046 2.85932142 C -3.25257186 -4.02333068 -0.30819145 C -3.13220829 -2.98123241 -1.31866237 C -2.45736343 -3.55263097 -2.47627559 C -0.01675366 -4.71525224 -3.38309599 C -0.96776833 -5.51683738 -2.62505861 C -0.21235193 -6.40180293 -1.74870571 C 0.44819403 -1.79777593 3.08037333 C -0.89358133 -1.41143773 2.66859827 C -0.77107666 -0.37603623 1.65592811 C -2.65226987 -5.23885425 -0.84113095 C -2.16112480 -4.94806037 -2.18125819 C -2.82642438 -2.33346604 1.44141401 C -1.89835846 -2.37078467 2.56472869 C 2.77795551 -1.92200220 -2.22179494 C 2.03401072 -2.74715608 -3.16304511 C 1.39896499 -0.99705630 2.32048010 C 0.64278160 -0.11821095 1.44277384 C 1.32618432 -5.10506666 -2.97556776 C 1.20534158 -6.14726459 -1.96535384 C -0.29987361 -3.37945115 -3.66529170 C 0.74768532 -2.37373227 -3.55237663 C 0.14824736 -1.15811152 -3.02022874 C 0.18720598 0.20294897 -0.95920401 C 1.11138539 0.16263376 0.16222099 C 2.35621338 -0.43164880 -0.30084868 C -1.16863501 -0.04361710 -0.75126601 C -1.91484435 -0.86534667 -1.69415639 C -2.86717978 -1.66625043 -0.93568762 C -1.54673682 -2.78541580 -3.20225816 C -1.26978477 -1.41233469 -2.80321709 C -1.65800894 -0.33647536 0.58497317 C -2.70930308 -1.33648667 0.47382313 C 0.85974485 -0.36989854 -2.11675039 C 2.20207674 -0.75998723 -1.70922001 end

Just Got Here

4:45:16 AM PDT - Tue, May 19th 2015

basis spherical

* library cc-pVTZ

end

dft

xc b3lyp

convergence nolevelshifting #sinnvoll bei CDFT

tolerances tight

iterations 1000 

### Constrained DFT

# cdft atm_anfang atm_ende charge q

cdft 1 70 charge 1.0

cdft 71 130 charge -1.0

end

task dft energy

Forum Vet

1:19:46 PM PDT - Wed, Jul 29th 2015
Dear Sebastian, I have just discovered that the CDFT implementation had a pretty problematic bug since version 6.3. I have found the fix for it, and the patch for 6.5 is available at http://nwchemgit.github.io/images/Cdft.patch.gz I have modified your input file slightly and he modified file that will allow you to converge is available at http://nwchemgit.github.io/images/Rubrene_cdft_tz.nw

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