[GAMESS] cyclopropyllithium (シクロプロピルリチウム)

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 xx 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 -1.3360887702 0.2666015109 -0.8040335260
C 6.0 0.0277917463 0.8225020068 -1.1008366430
C 6.0 -1.1877534731 1.6918584653 -1.2556161328
Li 3.0 -1.8129703686 -0.0635706993 1.0891041480
H 1.0 -1.7577236859 -0.4469914652 -1.5021946111
H 1.0 -1.3483583153 2.4763294201 -0.5250981989
H 1.0 -1.5089401493 1.9434324079 -2.2596093740
H 1.0 0.5297698571 0.4852101101 -2.0004624404
H 1.0 0.6903013617 1.0180891890 -0.2659409358
$END
to here -----

Results of geometrical optimization...
HOMO (-4.46 eV):



LUMO (-1.20 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/

[GAMESS] cyclopentyllithium (シクロペンチルリチウム)

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 cyclopentyllithium (シクロペンチルリチウム) 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 -1.7274489458 0.5864723680 0.4678646382
C 6.0 -1.0830885260 1.4255615741 -0.6218713582
C 6.0 0.2766444517 1.7599389587 -0.0318377128
H 1.0 -1.6655218893 2.3198784141 -0.8596564045
H 1.0 -0.9656799783 0.8352097279 -1.5384521211
C 6.0 -0.5899987019 -0.2905641687 0.9748953094
H 1.0 -2.5727591976 -0.0012821326 0.0990864077
H 1.0 -2.0897743236 1.2331414111 1.2762072453
C 6.0 0.6950267773 0.4953478866 0.7117342631
Li 3.0 -0.5442956550 -1.9965929884 -0.0289856089
H 1.0 -0.7111245773 -0.5361593355 2.0345062270
H 1.0 1.3798644403 -0.1030491297 0.1001126278
H 1.0 1.2171333719 0.7407975396 1.6422610772
H 1.0 0.1820656645 2.5916586575 0.6769067461
H 1.0 1.0028433622 2.0517186085 -0.7959469280
$END
to here -----

Results of geometrical optimization...
HOMO (-3.92 eV):



LUMO (-1.31 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/

[GAMESS] cyclohexyllithium (シクロヘキシルリチウム)

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 cyclohexyllithium (シクロヘキシルリチウム) 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 -0.6164723994 -0.0869979764 0.2145592406
C 6.0 -0.1246184735 1.3571912296 0.3042993313
C 6.0 1.0820746130 1.5706172765 1.2133576257
H 1.0 -0.9565861424 1.9757921007 0.6643618056
H 1.0 0.1135809570 1.7368923489 -0.6969213721
C 6.0 0.4491228527 -1.1596926133 0.4207671237
Li 3.0 -1.4990761556 -0.3671055655 -1.5355694256
H 1.0 -1.4012133040 -0.2320029810 0.9684435153
C 6.0 1.4597002480 -0.8714778930 1.5316605918
H 1.0 0.9917729849 -1.3184712721 -0.5195054056
H 1.0 -0.0530544178 -2.1116970410 0.6350332403
C 6.0 1.2334038250 0.4582066916 2.2378027220
H 1.0 2.4657112104 -0.8736369693 1.0927674996
H 1.0 1.4531798158 -1.6847264026 2.2672435062
H 1.0 2.0832198746 0.6715893661 2.8967924706
H 1.0 0.3416195829 0.4033464896 2.8723446055
H 1.0 0.9988841682 2.5407749572 1.7172872886
H 1.0 1.9895403385 1.6195298093 0.5989220014
$END
to here -----

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



LUMO (-1.33 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/

[GAMESS] cyclobutyllithium (シクロブチルリチウム)

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 cyclobutyllithium (シクロブチルリチウム) 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 -0.3314869404 0.4902113382 -0.6979839228
C 6.0 -1.1807278988 0.1100736171 0.5204015365
C 6.0 0.4306370836 1.5128221927 0.1526699168
H 1.0 -0.9006915712 0.9273446338 -1.5246845629
H 1.0 0.2887700108 -0.3237047592 -1.0848524122
C 6.0 -0.3897983845 1.1021622895 1.3808482075
Li 3.0 -0.9987334966 -1.7799106527 1.0818616841
H 1.0 -2.2433205375 0.3501702723 0.4199202198
H 1.0 0.1972493389 0.6368267572 2.1781550278
H 1.0 -0.9941826941 1.9085556110 1.8085723930
H 1.0 0.2859260188 2.5519784719 -0.1572858883
H 1.0 1.5035980085 1.3142893680 0.2412068774
$END

to here -----

Results of geometrical optimization...
HOMO (-4.08 eV):



LUMO (-1.31 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/

[GAMESS] butyllithium (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 butyllithium (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 -2.4943909334 0.7842118249 -0.0705822363
C 6.0 -3.0950212227 2.1717736661 -0.0551804080
H 1.0 -2.7214960272 2.7622448164 -0.8962699736
H 1.0 -2.8359481812 2.6917351429 0.8728875108
C 6.0 -4.6099842527 2.0993160853 -0.1553648211
Li 3.0 -0.5209090740 0.8786242384 0.0592470619
H 1.0 -2.7537722125 0.2641150302 -0.9984881068
H 1.0 -2.8676320782 0.1938611092 0.7707176872
H 1.0 -4.8845021231 1.5936397555 -1.0574908590
C 6.0 -5.2062878243 3.4972925155 -0.1333659350
H 1.0 -4.9923154537 1.5554294634 0.6830325759
H 1.0 -4.8347633409 4.0572181525 -0.9660440476
H 1.0 -4.9606004110 3.9904332671 0.7838853359
H 1.0 -6.2715781231 3.4264450529 -0.2043392842
$END
to here -----

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



LUMO (-1.25 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/

[GAMESS] vinyllithium (ビニルリチウム)

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 vinyllithium (ビニルリチウム) 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
Li 3.0 -0.6974463156 1.2924988395 0.0657598900
H 1.0 -3.2141576795 0.3233217830 -0.1327172402
H 1.0 -2.6583072091 3.4126109896 0.0226034087
H 1.0 -4.2947477836 2.7057147326 -0.1094266183
$END
to here -----

Results of geometrical optimization...
HOMO (-4.95 eV):



LUMO (-1.17 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/

[GAMESS] isopropyllithium (イソプロピルリチウム)

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 isopropyllithium (イソプロピルリチウム) 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
Li 3.0 -0.6974463156 1.2924988395 0.0657598900
C 6.0 -3.0310180485 0.4760544056 -1.3522483727
H 1.0 -3.0441693198 0.6077357103 0.7772305153
H 1.0 -2.8949192704 3.1471089023 -0.8780076023
H 1.0 -3.0373441785 3.0805080328 0.8706568899
H 1.0 -4.3357268828 2.5091964343 -0.1299122371
H 1.0 -2.6736788363 1.0389729612 -2.1891064175
H 1.0 -4.0907936399 0.3446971575 -1.4194865254
H 1.0 -2.5698084857 -0.4894392328 -1.3550364660
$END
to here -----

Results of geometrical optimization...
HOMO (-4.00 eV):



LUMO (-1.33 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/