kyoroski: [GAMESS] hepta-2,4,6-trien-1-al (ヘプタ-2,4,6-トリエン-1-アール)

2010/10/18

[GAMESS] hepta-2,4,6-trien-1-al (ヘプタ-2,4,6-トリエン-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 hepta-2,4,6-trien-1-al (ヘプタ-2,4,6-トリエン-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 -9.3766129703 8.1045536835 1.7754530481
C 6.0 -8.9894823956 7.6742876875 0.6963013989
C 6.0 -7.6063287287 7.1940498931 0.5143148265
H 1.0 -9.6469856768 7.6274106892 -0.1874983995
C 6.0 -7.1913546435 6.7774517015 -0.6886137023
H 1.0 -6.9718562594 7.2222552557 1.3924502210
H 1.0 -7.8678979517 6.7852864155 -1.5412899468
C 6.0 -5.8405726334 6.3172273892 -0.9256529534
C 6.0 -5.3738848953 6.0317083152 -2.1505643553
H 1.0 -5.1863785250 6.2233739978 -0.0602998335
H 1.0 -6.0165762354 6.1411955431 -3.0218808074
C 6.0 -4.0176923364 5.5953377533 -2.3869947484
C 6.0 -3.5107166230 5.4273955085 -3.6138234678
H 1.0 -3.3840064576 5.4030737936 -1.5233995170
H 1.0 -4.0906388561 5.6158605951 -4.5117394484
H 1.0 -2.4824395372 5.1045118259 -3.7450018324
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-6.61 eV):