<div dir="ltr">Hello, When I did a calculation, I used this input file : ... &PRINT &MO_CUBES NHOMO 100 NLUMO 100 &END MO_CUBES &E_DENSITY_CUBE &END E_DENSITY_CUBE &END PRINT ... I got this output file : ... Eigenvalues of the occupied subspace spin 1 --------------------------------------------- -2.26384864 -2.26315705 -2.26059414 -2.26010642 -2.25649697 -2.25647791 -2.25639483 -2.25565972 -2.25455248 -2.25360156 -2.25335570 -2.25049824 -2.24978754 -2.24820713 -2.24705385 -2.22787681 -2.22168703 -2.22130507 -2.22051631 -2.21935385 -2.21849023 -2.21823761 -2.21762671 -2.21629125 -2.19860733 -2.19848054 -2.19775245 -2.19718769 -2.19439639 -2.19404008 -2.19401607 -2.19386785 -1.34611484 -1.34592794 -1.34363629 -1.34329136 -1.34126351 -1.34061207 -1.33822725 -1.33582358 -1.33536847 -1.33528901 -1.33509037 -1.33472744 -1.33462173 -1.33412017 -1.33407705 -1.33400259 -1.33257461 -1.33210385 -1.33199970 -1.33079485 -1.33076168 -1.33032659 -1.33008881 -1.32994723 -1.32986485 -1.32963743 -1.32944856 -1.32926168 -1.32783708 -1.32778087 -1.32691769 -1.32680979 -1.32634989 -1.32608176 -1.32607866 -1.32572667 -1.32533284 -1.32475893 -1.32407386 -1.32044851 -1.31964540 -1.31848150 -1.31769166 -1.31738173 -1.31631697 -1.30855344 -1.30645025 -1.30069122 -1.29885491 -1.29864253 -1.29862399 -1.29827034 -1.29782249 -1.29764324 -1.29747490 -1.29741295 -1.29701056 -1.29614000 -1.29589606 -1.29579337 -1.29566711 -1.29519342 -1.29511999 -1.29477515 -1.29409787 -1.29390554 -1.29383553 -1.29360979 -1.29281399 -1.29127096 -1.29094802 -1.28828195 -1.27702648 -1.27661601 -1.27595865 -1.27522357 -1.27340698 -1.27340081 -1.27308209 -1.27284635 -1.27277249 -1.27264649 -1.27261130 -1.27242716 -1.27239251 -1.27124986 -1.26962964 -1.26948090 -1.26944322 -1.26898776 -1.26839873 -1.26822072 -1.26800514 -1.26755345 -1.26627732 -1.26566897 -0.77118003 -0.76700574 -0.76493964 -0.76393111 -0.76125355 -0.75500693 -0.75422782 -0.75153507 -0.75073877 -0.75071456 -0.74603189 -0.74563903 -0.74363070 -0.74327918 -0.74237294 -0.73796085 -0.73530199 -0.73518578 -0.73467645 -0.73426244 -0.73382523 -0.73215871 -0.73157693 -0.73105049 -0.73076469 -0.72989943 -0.72904680 -0.72890756 -0.72730505 -0.72710376 -0.72566866 -0.72438400 -0.72396424 -0.72177585 -0.72069686 -0.71669444 -0.71311281 -0.70937645 -0.70404603 -0.70033210 -0.69817342 -0.69760216 -0.69627113 -0.68400729 -0.68299784 -0.68298654 -0.68155309 -0.68121512 -0.68024198 -0.68012073 -0.67896451 -0.67827859 -0.67387503 -0.67138724 -0.67044415 -0.67042879 -0.65657226 -0.65542351 -0.65494420 -0.65374246 -0.65286224 -0.65243256 -0.65144170 -0.65018071 -0.55933848 -0.54981990 -0.29578526 -0.29228083 -0.28968994 -0.28658752 -0.28640637 -0.28609631 -0.28572893 -0.28380663 -0.28368576 -0.28307149 -0.28229801 -0.28168904 -0.28075405 -0.27915458 -0.27751674 -0.27730363 -0.27645269 -0.27588939 -0.27543537 -0.27422376 -0.27363901 -0.27302111 -0.27281029 -0.27047723 -0.26978869 -0.26900961 -0.26814442 -0.26773590 -0.26576538 -0.26419916 -0.26387966 -0.26291500 -0.26196434 -0.26054315 -0.25971361 -0.25951046 -0.25932846 -0.25891276 -0.25721715 -0.25586083 -0.25567823 -0.25520095 -0.25350494 -0.25343909 -0.25181188 -0.25125828 -0.24987557 -0.24724768 -0.24607169 -0.24521010 -0.24378715 -0.24319154 -0.24250344 -0.24151736 -0.23681340 -0.23595578 -0.23524083 -0.23331320 -0.23308162 -0.23041080 -0.23002333 -0.22961582 -0.22947071 -0.22851306 -0.22844323 -0.22699655 -0.22480732 -0.22368259 -0.22348793 -0.22187949 -0.22171163 -0.22110899 -0.22082996 -0.22035724 -0.21889825 -0.21865049 -0.21838598 -0.21773864 -0.21741808 -0.21596949 -0.21315045 -0.21239045 -0.21111694 -0.21094628 -0.20962944 -0.20924399 -0.20917211 -0.20802429 -0.20672193 -0.20605588 -0.20585277 -0.20500505 -0.20479043 -0.20383051 -0.20153029 -0.20054151 -0.19988362 -0.19971603 -0.19876428 -0.19847715 -0.19432909 -0.19344286 -0.19276283 -0.19247578 -0.19168711 -0.19151421 -0.19056778 -0.19039866 -0.18997194 -0.18948191 -0.18754957 -0.18735843 -0.18657417 -0.18470722 -0.18414175 -0.18288858 -0.18163771 -0.18091788 -0.18036463 -0.17995177 -0.17922280 -0.17763245 -0.17743641 -0.17631479 -0.17560149 -0.17445314 -0.17431216 -0.17351692 -0.17274960 -0.17252927 -0.17156261 -0.17075215 -0.17055951 -0.17032990 -0.17025516 -0.16970283 -0.16920390 -0.16869967 -0.16848434 -0.16772803 -0.16701649 -0.16617869 -0.16593503 -0.16474325 -0.16381613 -0.16305433 -0.16245014 -0.16195267 -0.16110653 -0.16055045 -0.15965176 -0.15935367 -0.15781756 -0.15729601 -0.15552514 -0.15511869 -0.15441813 -0.15281392 -0.15142000 -0.15084304 -0.15014609 -0.14934144 -0.14767295 -0.14555660 -0.14385850 -0.14355889 -0.14175981 -0.14129552 -0.13884036 -0.13798723 -0.13672646 -0.13536559 -0.13510740 -0.13467421 -0.13391288 -0.13262788 -0.13193362 -0.12830121 -0.12806996 -0.12776763 -0.12712408 -0.12612507 -0.12560248 -0.12508957 -0.12479284 -0.12450777 -0.12256556 -0.12233075 -0.12135089 -0.11980985 -0.11840681 -0.11239748 -0.11101477 -0.10708174 -0.10601139 -0.10418148 -0.08789325 Fermi Energy [eV] : -2.391697 Lowest Eigenvalues of the unoccupied subspace spin 1 ----------------------------------------------------- Reached convergence in 165 iterations -0.08728188 -0.08561642 -0.08217453 -0.08109417 -0.06025393 -0.05842373 -0.05394901 -0.04237903 -0.04164620 -0.03987554 -0.03615688 -0.03579655 -0.03038122 -0.03029939 -0.02541994 -0.02494017 -0.02418068 -0.02295830 -0.02260912 -0.02113098 -0.01843398 -0.01763450 -0.01443546 -0.01355130 -0.01300694 -0.01155231 -0.00928729 -0.00838997 -0.00796755 -0.00786985 -0.00695691 -0.00627893 -0.00402414 -0.00244243 -0.00145432 -0.00098305 -0.00017292 0.00037481 0.00196561 0.00210159 0.00328212 0.00373062 0.00454368 0.00589696 0.00614429 0.00678601 0.00746645 0.00947392 0.01005207 0.01334383 0.01396828 0.01522876 0.01691492 0.01909083 0.01938554 0.02101805 0.02126469 0.02267837 0.02286798 0.02474498 0.02490374 0.02562160 0.02727307 0.02807259 0.02859703 0.03038243 0.03147016 0.03163094 0.03210868 0.03272551 0.03477786 0.03572571 0.03622465 0.03727120 0.04024406 0.04253342 0.04330270 0.04526037 0.04535618 0.04660433 0.04705769 0.04857412 0.04873475 0.05051451 0.05109578 0.05214851 0.05241119 0.05328636 0.05443264 0.05512596 0.05529064 0.05566920 0.05639413 0.05694234 0.05714915 0.05741359 0.05874540 0.05884525 0.05929884 0.05985442 HOMO - LUMO gap [eV] : 0.016636 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -2915.590928223338778 ... From the data of the output file above, How do i determine the energy of molecular orbital, like energy of HOMO, LUMO, HOMO-1, LUMO+1, ...? Thank you very much for your answer and your attention. I am very sorry for my silly question. Best regards, atthar </div>