kyoroski: [GAMESS] nona-2,4,6,8-tetraen-1-al (ノナ-2,4,6,8-テトラエン-1-アール)

2010/10/19

[GAMESS] nona-2,4,6,8-tetraen-1-al (ノナ-2,4,6,8-テトラエン-1-アール)

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 nona-2,4,6,8-tetraen-1-al (ノナ-2,4,6,8-テトラエン-1-アール) 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=50 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
O 8.0 -9.6523877823 7.9079536300 1.9331959671
C 6.0 -9.2075371521 7.6248976214 0.8279228098
C 6.0 -7.8315096656 7.1188615486 0.6621999228
H 1.0 -9.8051724265 7.7356724301 -0.0919158031
C 6.0 -7.3552909264 6.8506851337 -0.5597960285
H 1.0 -7.2533612319 7.0027576523 1.5716559712
H 1.0 -7.9761030299 6.9999079807 -1.4414535161
C 6.0 -6.0067441502 6.3743285931 -0.7782306370
C 6.0 -5.4759051316 6.2270343654 -2.0008871213
H 1.0 -5.4058713620 6.1580449880 0.1040075053
H 1.0 -6.0622147018 6.4645279400 -2.8865855188
C 6.0 -4.1134909827 5.7891056073 -2.2128056265
C 6.0 -3.5146370854 5.8336185262 -3.4123064436
H 1.0 -3.5623130215 5.4377208038 -1.3426549815
H 1.0 -4.0550839063 6.2079157949 -4.2795153625
C 6.0 -2.1431633639 5.4308420263 -3.6157279757
C 6.0 -1.4979348883 5.6059836671 -4.7757427455
H 1.0 -1.6149781156 4.9741957167 -2.7815157338
H 1.0 -1.9696158461 6.0695031108 -5.6360493767
H 1.0 -0.4630656565 5.2965107517 -4.8817732002
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-6.53 eV):