| 11:24:12 AM PDT - Tue, Apr 9th 2019 |
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Dear all,
would you plz advice me about the way for use or acceptable plot (how?) with MO Occupations data in RT-TDDFT results????
for example in t=0 we have:
<rt_tddft>: 0.00000 ### Propagation started ###
<rt_tddft>: 0.00000 ### Checks passed ###
<rt_tddft>: 0.00000 2.260637879000E+003 # CPU time
<rt_tddft>: 0.00000 9.249415238752E+002 # Enuc
<rt_tddft>: 0.00000 -2.741618642679E+003 # Ecore
<rt_tddft>: 0.00000 1.228146095132E+003 # Ecoul
<rt_tddft>: 0.00000 -9.079700159925E+001 # Exc(1)
<rt_tddft>: 0.00000 0.000000000000E+000 # Exc(2)
<rt_tddft>: 0.00000 -6.793280252715E+002 # Etot
<rt_tddft>: 0.00000 -2.501110429876E-012 # Eadded
<rt_tddft>: 0.00000 -5.100000000000E+001 # Charge [system] (alpha spin)
<rt_tddft>: 0.00000 -5.000000000000E+001 # Charge [system] (beta spin)
<rt_tddft>: 0.00000 -1.010000000000E+002 # Charge [system] (total spin)
<rt_tddft>: 0.00000 9.999999999998E-001 9.999999999996E-001 9.999999999995E-001 9.999999999997E-001 9.999999999998E-001 9.999999999999E-001 9.999999999997E-001 9.999999999997E-001 9.999999999998E-001 9.999999999984E-001 9.999999999987E-001 9.999999999985E-001 9.999999999986E-001 9.999999999997E-001 9.999999997787E-001 9.999999998206E-001 9.999999993794E-001 9.999999998142E-001 9.999999997812E-001 9.999999997781E-001 9.999999994535E-001 9.999999998329E-001 9.999999998720E-001 9.999999997528E-001 9.999999997925E-001 9.999999996839E-001 9.999999996225E-001 9.999999997796E-001 9.999999994985E-001 9.999999991080E-001 9.999999997053E-001 9.999999995529E-001 9.999999991898E-001 9.999999994261E-001 9.999999995469E-001 9.999999992669E-001 9.999999996600E-001 9.999999991210E-001 9.999999991443E-001 9.999999994008E-001 9.999999986482E-001 9.999999996784E-001 9.999999990020E-001 9.999999997581E-001 9.999999991548E-001 9.999999952761E-001 9.999999945919E-001 9.999999952065E-001 9.999999814896E-001 9.999999985218E-001 9.999999929105E-001 1.914808135008E-008 1.285298707903E-008 6.127892513551E-009 9.273345198191E-010 2.826994176532E-009 7.249395659828E-010 3.264543987156E-010 4.118818366783E-010 1.506767264695E-010 1.275501967569E-010 3.480381248511E-010 2.479701697530E-010 1.198868905622E-010 6.859912728715E-010 1.581514588301E-010 3.469639484937E-010 1.790657345923E-010 1.541743928388E-010 6.951355170551E-010 7.110682211221E-010 5.434277511640E-010 4.150993639066E-010 7.208385543020E-010 3.773074375420E-010 4.860413327312E-010 2.159006758779E-010 2.612196027815E-010 2.583919925716E-010 1.252482582076E-010 2.285245333949E-010 8.488413301903E-011 1.670919196297E-010 1.091186334000E-010 1.411695105644E-010 1.120566631439E-010 1.002658267734E-010 9.198370724285E-011 1.080853261227E-010 1.839102678133E-010 3.700867151137E-011 8.861782082154E-011 1.883555058394E-010 9.149435530373E-011 5.264879946656E-011 2.210834241009E-010 3.220435264015E-011 4.738812336842E-011 4.468034989143E-011 5.834499526663E-011 7.424285714875E-011 3.074040716715E-011 3.304247322816E-011 5.334950932215E-011 8.893207731861E-011 5.788655925568E-011 5.937196128311E-011 5.140741400698E-011 6.532604743701E-011 2.051737540452E-011 5.375009920260E-011 8.333880257382E-011 3.633896686300E-011 2.484709097408E-011 2.798229090171E-011 4.404445354870E-011 6.064652751479E-011 4.123253639893E-011 2.328603696644E-011 1.130329965910E-010 2.167167939196E-011 1.621578224899E-011 1.317536916264E-011 2.817282561225E-011 2.687337408732E-010 7.885553784143E-011 2.893059786086E-011 8.913383967801E-011 1.825397751528E-011 1.666753935600E-010 4.456154487357E-011 4.203055933564E-011 2.210933222995E-011 7.632711989194E-011 7.155032166624E-011 4.647120689951E-011 4.271618194954E-011 1.598791127153E-011 5.226762523343E-011 1.442510590698E-011 2.407232818688E-011 2.840008030157E-011 1.605901580614E-011 2.658697495293E-011 7.914198419726E-011 1.921944875659E-011 1.579956330250E-011 1.604084940571E-011 2.109292599026E-011 2.000347368997E-011 1.219798802800E-011 1.629210049473E-011 1.863730263809E-010 1.970826416507E-011 1.487838701269E-011 2.418770890743E-010 2.779706946609E-010 1.174248011803E-011 1.096662507689E-011 9.009991314578E-012 1.890222461203E-010 1.516502307975E-010 1.515128646539E-011 1.552320408536E-011 2.048601344158E-011 1.210734686515E-011 2.914716778372E-011 8.425385626297E-012 1.076717935594E-011 8.545285225926E-012 3.065064833630E-012 3.708780442184E-011 4.788108808561E-012 4.923761049068E-012 2.129227021351E-011 5.312628682002E-012 1.301368327506E-011 6.979109369883E-012 2.551032706006E-011 4.378639489651E-012 1.653958676555E-011 3.669973062486E-011 2.301710004028E-011 6.176357196901E-012 1.581407525676E-011 2.603902584416E-012 5.440184417257E-012 1.118774663808E-011 2.113267779814E-012 3.279166199598E-012 6.507646809929E-012 2.646555625409E-012 1.399616156713E-011 7.254228830199E-012 1.085370311821E-011 3.191538416555E-012 4.878524680396E-012 6.002173167302E-012 6.086451123820E-012 8.669443733983E-012 2.195869152467E-011 3.204488068609E-012 4.194916490155E-012 6.598156489402E-012 5.501376575738E-012 8.920371326328E-012 4.874340212451E-012 1.635869896546E-012 3.274599887518E-012 3.648932790523E-012 1.257736049720E-012 4.862135125183E-012 7.979831592693E-013 8.183403314596E-013 2.218453194280E-012 6.431846954778E-013 1.801244614286E-012 2.229237350945E-012 1.302733721991E-012 1.311365812035E-012 1.740753743346E-012 1.518347410611E-012 1.025896176489E-012 1.061004875076E-012 1.438778878855E-012 8.576514759844E-013 1.438652071797E-012 1.478517998684E-012 2.592517541631E-012 1.665298374164E-012 # MO Occupations (alpha spin)
how save this data? what is the conception and how can be used?!
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