<div dir="ltr"><div>Dear attthar<br></div>  Please add the  following settings into your "print part". The eigenvalues of MOS will be shown in the output file. Best regards.<br>zhendong <br><div>      &MO<br>        OCCNUMS<br>        EIGVALS<br>      &END MO<br>    <br><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Mon, Feb 23, 2015 at 5:18 PM, Atthar Luqman Ivansyah <span dir="ltr"><<a href="mailto:atthar...@gmail.com" target="_blank">atthar...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hello,<br><br>When I did a calculation, I used this input file :<br><br>...<br>   &PRINT<br>    &MO_CUBES<br>    NHOMO 100<br>    NLUMO 100<br>    &END MO_CUBES<br>    &E_DENSITY_CUBE<br>    &END E_DENSITY_CUBE<br>   &END PRINT<br>...<br><br>I got this output file :<br><br>...<br>  Eigenvalues of the occupied subspace spin            1<br> ---------------------------------------------<br>      -2.26384864     -2.26315705     -2.26059414     -2.26010642<br>      -2.25649697     -2.25647791     -2.25639483     -2.25565972<br>      -2.25455248     -2.25360156     -2.25335570     -2.25049824<br>      -2.24978754     -2.24820713     -2.24705385     -2.22787681<br>      -2.22168703     -2.22130507     -2.22051631     -2.21935385<br>      -2.21849023     -2.21823761     -2.21762671     -2.21629125<br>      -2.19860733     -2.19848054     -2.19775245     -2.19718769<br>      -2.19439639     -2.19404008     -2.19401607     -2.19386785<br>      -1.34611484     -1.34592794     -1.34363629     -1.34329136<br>      -1.34126351     -1.34061207     -1.33822725     -1.33582358<br>      -1.33536847     -1.33528901     -1.33509037     -1.33472744<br>      -1.33462173     -1.33412017     -1.33407705     -1.33400259<br>      -1.33257461     -1.33210385     -1.33199970     -1.33079485<br>      -1.33076168     -1.33032659     -1.33008881     -1.32994723<br>      -1.32986485     -1.32963743     -1.32944856     -1.32926168<br>      -1.32783708     -1.32778087     -1.32691769     -1.32680979<br>      -1.32634989     -1.32608176     -1.32607866     -1.32572667<br>      -1.32533284     -1.32475893     -1.32407386     -1.32044851<br>      -1.31964540     -1.31848150     -1.31769166     -1.31738173<br>      -1.31631697     -1.30855344     -1.30645025     -1.30069122<br>      -1.29885491     -1.29864253     -1.29862399     -1.29827034<br>      -1.29782249     -1.29764324     -1.29747490     -1.29741295<br>      -1.29701056     -1.29614000     -1.29589606     -1.29579337<br>      -1.29566711     -1.29519342     -1.29511999     -1.29477515<br>      -1.29409787     -1.29390554     -1.29383553     -1.29360979<br>      -1.29281399     -1.29127096     -1.29094802     -1.28828195<br>      -1.27702648     -1.27661601     -1.27595865     -1.27522357<br>      -1.27340698     -1.27340081     -1.27308209     -1.27284635<br>      -1.27277249     -1.27264649     -1.27261130     -1.27242716<br>      -1.27239251     -1.27124986     -1.26962964     -1.26948090<br>      -1.26944322     -1.26898776     -1.26839873     -1.26822072<br>      -1.26800514     -1.26755345     -1.26627732     -1.26566897<br>      -0.77118003     -0.76700574     -0.76493964     -0.76393111<br>      -0.76125355     -0.75500693     -0.75422782     -0.75153507<br>      -0.75073877     -0.75071456     -0.74603189     -0.74563903<br>      -0.74363070     -0.74327918     -0.74237294     -0.73796085<br>      -0.73530199     -0.73518578     -0.73467645     -0.73426244<br>      -0.73382523     -0.73215871     -0.73157693     -0.73105049<br>      -0.73076469     -0.72989943     -0.72904680     -0.72890756<br>      -0.72730505     -0.72710376     -0.72566866     -0.72438400<br>      -0.72396424     -0.72177585     -0.72069686     -0.71669444<br>      -0.71311281     -0.70937645     -0.70404603     -0.70033210<br>      -0.69817342     -0.69760216     -0.69627113     -0.68400729<br>      -0.68299784     -0.68298654     -0.68155309     -0.68121512<br>      -0.68024198     -0.68012073     -0.67896451     -0.67827859<br>      -0.67387503     -0.67138724     -0.67044415     -0.67042879<br>      -0.65657226     -0.65542351     -0.65494420     -0.65374246<br>      -0.65286224     -0.65243256     -0.65144170     -0.65018071<br>      -0.55933848     -0.54981990     -0.29578526     -0.29228083<br>      -0.28968994     -0.28658752     -0.28640637     -0.28609631<br>      -0.28572893     -0.28380663     -0.28368576     -0.28307149<br>      -0.28229801     -0.28168904     -0.28075405     -0.27915458<br>      -0.27751674     -0.27730363     -0.27645269     -0.27588939<br>      -0.27543537     -0.27422376     -0.27363901     -0.27302111<br>      -0.27281029     -0.27047723     -0.26978869     -0.26900961<br>      -0.26814442     -0.26773590     -0.26576538     -0.26419916<br>      -0.26387966     -0.26291500     -0.26196434     -0.26054315<br>      -0.25971361     -0.25951046     -0.25932846     -0.25891276<br>      -0.25721715     -0.25586083     -0.25567823     -0.25520095<br>      -0.25350494     -0.25343909     -0.25181188     -0.25125828<br>      -0.24987557     -0.24724768     -0.24607169     -0.24521010<br>      -0.24378715     -0.24319154     -0.24250344     -0.24151736<br>      -0.23681340     -0.23595578     -0.23524083     -0.23331320<br>      -0.23308162     -0.23041080     -0.23002333     -0.22961582<br>      -0.22947071     -0.22851306     -0.22844323     -0.22699655<br>      -0.22480732     -0.22368259     -0.22348793     -0.22187949<br>      -0.22171163     -0.22110899     -0.22082996     -0.22035724<br>      -0.21889825     -0.21865049     -0.21838598     -0.21773864<br>      -0.21741808     -0.21596949     -0.21315045     -0.21239045<br>      -0.21111694     -0.21094628     -0.20962944     -0.20924399<br>      -0.20917211     -0.20802429     -0.20672193     -0.20605588<br>      -0.20585277     -0.20500505     -0.20479043     -0.20383051<br>      -0.20153029     -0.20054151     -0.19988362     -0.19971603<br>      -0.19876428     -0.19847715     -0.19432909     -0.19344286<br>      -0.19276283     -0.19247578     -0.19168711     -0.19151421<br>      -0.19056778     -0.19039866     -0.18997194     -0.18948191<br>      -0.18754957     -0.18735843     -0.18657417     -0.18470722<br>      -0.18414175     -0.18288858     -0.18163771     -0.18091788<br>      -0.18036463     -0.17995177     -0.17922280     -0.17763245<br>      -0.17743641     -0.17631479     -0.17560149     -0.17445314<br>      -0.17431216     -0.17351692     -0.17274960     -0.17252927<br>      -0.17156261     -0.17075215     -0.17055951     -0.17032990<br>      -0.17025516     -0.16970283     -0.16920390     -0.16869967<br>      -0.16848434     -0.16772803     -0.16701649     -0.16617869<br>      -0.16593503     -0.16474325     -0.16381613     -0.16305433<br>      -0.16245014     -0.16195267     -0.16110653     -0.16055045<br>      -0.15965176     -0.15935367     -0.15781756     -0.15729601<br>      -0.15552514     -0.15511869     -0.15441813     -0.15281392<br>      -0.15142000     -0.15084304     -0.15014609     -0.14934144<br>      -0.14767295     -0.14555660     -0.14385850     -0.14355889<br>      -0.14175981     -0.14129552     -0.13884036     -0.13798723<br>      -0.13672646     -0.13536559     -0.13510740     -0.13467421<br>      -0.13391288     -0.13262788     -0.13193362     -0.12830121<br>      -0.12806996     -0.12776763     -0.12712408     -0.12612507<br>      -0.12560248     -0.12508957     -0.12479284     -0.12450777<br>      -0.12256556     -0.12233075     -0.12135089     -0.11980985<br>      -0.11840681     -0.11239748     -0.11101477     -0.10708174<br>      -0.10601139     -0.10418148     -0.08789325<br> Fermi Energy [eV] :   -2.391697<br>  <br>  Lowest Eigenvalues of the unoccupied subspace spin            1<br> -----------------------------------------------------<br>  Reached convergence in          165  iterations <br>      -0.08728188     -0.08561642     -0.08217453     -0.08109417<br>      -0.06025393     -0.05842373     -0.05394901     -0.04237903<br>      -0.04164620     -0.03987554     -0.03615688     -0.03579655<br>      -0.03038122     -0.03029939     -0.02541994     -0.02494017<br>      -0.02418068     -0.02295830     -0.02260912     -0.02113098<br>      -0.01843398     -0.01763450     -0.01443546     -0.01355130<br>      -0.01300694     -0.01155231     -0.00928729     -0.00838997<br>      -0.00796755     -0.00786985     -0.00695691     -0.00627893<br>      -0.00402414     -0.00244243     -0.00145432     -0.00098305<br>      -0.00017292      0.00037481      0.00196561      0.00210159<br>       0.00328212      0.00373062      0.00454368      0.00589696<br>       0.00614429      0.00678601      0.00746645      0.00947392<br>       0.01005207      0.01334383      0.01396828      0.01522876<br>       0.01691492      0.01909083      0.01938554      0.02101805<br>       0.02126469      0.02267837      0.02286798      0.02474498<br>       0.02490374      0.02562160      0.02727307      0.02807259<br>       0.02859703      0.03038243      0.03147016      0.03163094<br>       0.03210868      0.03272551      0.03477786      0.03572571<br>       0.03622465      0.03727120      0.04024406      0.04253342<br>       0.04330270      0.04526037      0.04535618      0.04660433<br>       0.04705769      0.04857412      0.04873475      0.05051451<br>       0.05109578      0.05214851      0.05241119      0.05328636<br>       0.05443264      0.05512596      0.05529064      0.05566920<br>       0.05639413      0.05694234      0.05714915      0.05741359<br>       0.05874540      0.05884525      0.05929884      0.05985442<br>  <br> HOMO - LUMO gap [eV] :    0.016636<br><br> ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -2915.590928223338778<br>...<br><br>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, ...?<br><br>Thank you very much for your answer and your attention. I am very sorry for my silly question.<br><br>Best regards,<br>atthar<span class="HOEnZb"><font color="#888888"><br></font></span></div><span class="HOEnZb"><font color="#888888">

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</font></span></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr">Zhendong Guo <div><div>Phone: +41786943316</div><div>Email:  <a href="mailto:zhendon...@gmail.com" target="_blank">zhendon...@gmail.com</a></div><div>            <a href="mailto:zhendo...@epfl.ch" target="_blank">zhendo...@epfl.ch</a>-------------------------------------------------------------------------------------------------</div></div></div></div>
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