kyoroski: [GAMESS] triphenylene (トリフェニレン)

2010/09/10

[GAMESS] triphenylene (トリフェニレン)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of triphenylene (トリフェニレン) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -1.1742106566 1.8118913872 0.0729991933
C 6.0 0.2357480964 1.6451113941 0.0115238017
C 6.0 -2.0301957935 0.6623657832 0.1449761141
C 6.0 0.8030418233 0.3270625956 0.0123676294
C 6.0 -0.0446003591 -0.8113564885 0.0824326213
C 6.0 -1.4681707500 -0.6427870470 0.1515030798
C 6.0 -3.4497383846 0.7667578059 0.2138422458
C 6.0 -4.2972323064 -0.3376828626 0.2872353643
C 6.0 -3.7527633355 -1.6015580330 0.2946323892
C 6.0 -2.3677797350 -1.7454157760 0.2278341913
H 1.0 -3.9430132920 1.7339322431 0.2133701776
H 1.0 -5.3733364729 -0.1997084390 0.3385861434
H 1.0 -2.0039784131 -2.7681099967 0.2383033850
H 1.0 -4.3921361353 -2.4778563523 0.3519778093
C 6.0 -1.6795551892 3.1443064987 0.0606480543
C 6.0 1.0347878055 2.8235080641 -0.0492631114
C 6.0 0.5019042704 4.1118542888 -0.0560174725
C 6.0 -0.8637737392 4.2731506513 -0.0027580885
H 1.0 -2.7462052234 3.3414339570 0.1008811624
H 1.0 -1.3030632634 5.2664217786 -0.0087933764
H 1.0 2.1179731982 2.7666750688 -0.0925454214
H 1.0 1.1584729016 4.9756435441 -0.1033434209
C 6.0 2.2076650242 0.0969976133 -0.0570042964
C 6.0 0.5760996688 -2.0941979075 0.0799323737
C 6.0 1.9563313920 -2.2777592873 0.0112857661
C 6.0 2.7772921618 -1.1754386107 -0.0581039607
H 1.0 3.8555722482 -1.2926167204 -0.1137035061
H 1.0 2.9103680841 0.9225621380 -0.1153972186
H 1.0 -0.0134944317 -3.0041089535 0.1313476314
H 1.0 2.3761074824 -3.2796345822 0.0118395524
$END
to here -----

Results of geometrical optimization...
two HOMOs (-5.74 eV)。