kyoroski

2011/09/13

[GAMESS] 1,2-dilithioethyne (1,2-ジリチオエチン)

LUMO (-0.84 eV):

Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/

2011/09/12

[GAMESS] cis-1,2-dilithioethene (cis-1,2-ジリチオエテン)

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 cis-1,2-dilithioethene (cis-1,2-ジリチオエテン) 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 -4.5647856506 4.9366523341 -1.1037564068
C 6.0 -3.2482801730 4.9746271117 -0.8808246578
H 1.0 -5.1424326070 5.8497590928 -1.2015728220
Li 3.0 -5.4945334432 3.2641746018 -1.2611961631
H 1.0 -2.7225899991 5.9195295125 -0.7918063955
Li 3.0 -2.2265208508 3.3583128623 -0.7078040387
$END
to here -----

Results of geometrical optimization...
HOMO (-3.10 eV):

LUMO (-1.41 eV):

2011/09/09

[GAMESS] propargyllithium (プロパルギルリチウム)

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 propargyllithium (プロパルギルリチウム) 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 -4.9795871668 1.8916281006 0.0000000000
C 6.0 -3.7179110705 2.1943296621 0.0000000000
C 6.0 -2.4562770662 2.4972066143 0.0000000000
Li 3.0 -1.1186566643 1.1198280678 0.0000000000
H 1.0 -5.9461576492 1.6597283323 0.0000000000
H 1.0 -2.2671153947 3.1495886735 0.8267499687
H 1.0 -2.3318248020 2.9264184296 -0.9722082347
$END
to here -----

Results of geometrical optimization...
HOMO (-5.01 eV):

LUMO (-1.12 eV):

2011/09/08

[GAMESS] tert-butyllithium (tert-ブチルリチウム)

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 tert-butyllithium (tert-ブチルリチウム) 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 -2.1879924219 1.2432507688 -0.7513785888
C 6.0 -2.7886227112 2.6308126100 -0.7359767605
Li 3.0 -0.2145105625 1.3376631823 -0.6215492906
C 6.0 -2.5480822954 0.5212187484 -2.0395575533
C 6.0 -2.7068385824 0.4225984735 0.4181206510
H 1.0 -3.7737025984 0.3601428213 0.3652012520
H 1.0 -2.4072560711 0.8668995696 1.3442668895
H 1.0 -2.2938207495 -0.5631408509 0.3667956670
H 1.0 -2.4119835173 3.1922732451 -1.5653167829
H 1.0 -2.5544084254 3.1256723756 0.1833477093
H 1.0 -3.8527911297 2.5543607771 -0.8172214177
H 1.0 -2.1907430832 1.0841373040 -2.8764155981
H 1.0 -3.6078578868 0.3898615003 -2.1067957060
H 1.0 -2.0868727326 -0.4442748900 -2.0423456466
$END
to here -----

Results of geometrical optimization...
HOMO (-3.95 eV):

LUMO (-1.41 eV):

2011/09/07

[GAMESS] sec-butyllithium (sec-ブチルリチウム)

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 sec-butyllithium (sec-ブチルリチウム) 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 -5.4658962182 3.8817509699 -0.2824225583
C 6.0 -5.6471287660 2.4485925421 0.2129876339
H 1.0 -4.4493317711 4.2363790138 -0.0816584016
H 1.0 -6.1621920302 4.5588369974 0.2237131607
H 1.0 -5.6439403517 3.9565286832 -1.3604705717
C 6.0 -7.0787434443 1.9745119436 -0.0277392252
H 1.0 -7.7944851245 2.6228358516 0.4888471309
H 1.0 -7.2190481883 0.9554422369 0.3480995701
H 1.0 -7.3262815888 1.9792194215 -1.0945967034
C 6.0 -4.6504337525 1.5145388311 -0.4699164713
H 1.0 -4.7550949843 0.4918785459 -0.0921778114
Li 3.0 -2.7902495767 2.0986927822 -0.1251281398
H 1.0 -4.8031182330 1.4923636894 -1.5541989513
H 1.0 -5.4541647533 2.4295563275 1.2923243162
$END
to here -----

Results of geometrical optimization...
HOMO (-3.97 eV):

LUMO (-1.36 eV):

2011/09/05

[GAMESS] propyllithium (プロピルリチウム)

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 propyllithium (プロピルリチウム) 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 -2.6709281750 1.1980864260 -0.0640694082
C 6.0 -3.2715584643 2.5856482672 -0.0486675799
H 1.0 -2.8980332688 3.1761194175 -0.8897571455
H 1.0 -3.0124854228 3.1056097440 0.8794003389
C 6.0 -4.7865214943 2.5131906864 -0.1488519930
Li 3.0 -0.6974463156 1.2924988395 0.0657598900
H 1.0 -2.9303094541 0.6779896313 -0.9919752787
H 1.0 -3.0441693198 0.6077357103 0.7772305153
H 1.0 -5.0610393647 2.0075143566 -1.0509780309
H 1.0 -5.2062878243 3.4972925155 -0.1333659350
H 1.0 -5.1688526953 1.9693040645 0.6895454040
$END

to here -----

Results of geometrical optimization...
HOMO (-4.24 eV):

LUMO (-1.25 eV):

2011/09/01

[GAMESS] methyllithium (メチルリチウム)

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 methyllithium (メチルリチウム) 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 -1.7915699722 1.4342190422 0.0000000000
Li 3.0 -0.4917138985 1.4148751116 0.0000000000
H 1.0 -2.1487433116 2.4428454377 0.0000000000
H 1.0 -2.1620129800 0.9100543101 0.8561094040
H 1.0 -2.1433015462 0.9365303764 -0.8794833096
$END

to here -----

Results of geometrical optimization...
HOMO (-4.52 eV):

LUMO (-1.12 eV):

kyoroski

2011/09/13

[GAMESS] 1,2-dilithioethyne (1,2-ジリチオエチン)

2011/09/12

[GAMESS] cis-1,2-dilithioethene (cis-1,2-ジリチオエテン)

2011/09/09

[GAMESS] propargyllithium (プロパルギルリチウム)

2011/09/08

[GAMESS] tert-butyllithium (tert-ブチルリチウム)

2011/09/07

[GAMESS] sec-butyllithium (sec-ブチルリチウム)

2011/09/05

[GAMESS] propyllithium (プロピルリチウム)

2011/09/01

[GAMESS] methyllithium (メチルリチウム)

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