kyoroski: 2011

2011/10/18

[GAMESS] 1,3-dilithiopropyne (1,3-ジリチオプロピン)

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 1,3-dilithiopropyne (1,3-ジリチオプロピン) 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 -4.9604145102 2.6112470820 -0.0132957273
C 6.0 -3.7651447390 2.7252983110 -0.0098426375
C 6.0 -6.4171165747 2.4722712300 -0.0184543286
Li 3.0 -1.8538341282 2.9076687124 -0.0041167658
Li 3.0 -7.2671735540 4.1937176550 0.0021693910
H 1.0 -6.7575062888 1.9154553650 0.8610151238
H 1.0 -6.7540648557 1.9371796824 -0.9101504886
$END
to here -----

Results of geometrical optimization...
HOMO (-3.46 eV):

LUMO (-1.13 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/

2011/10/17

[GAMESS] 1,2-dilithioethane (1,2-ジリチオエタン)

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 1,2-dilithioethane (1,2-ジリチオエタン) 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 -4.9762960166 3.5276587499 -1.1504079186
C 6.0 -3.4643767348 3.5173523079 -1.1327334049
Li 3.0 -5.6391395134 5.3296125400 -1.1493895342
H 1.0 -5.3740827891 3.0138502093 -0.2695664121
H 1.0 -5.3539182657 3.0218149272 -2.0437146857
H 1.0 -3.0867511753 4.0234485425 -0.2395708126
H 1.0 -3.0665899623 4.0309097025 -2.0137213608
Li 3.0 -2.8015389484 1.7153962011 -1.1332415551
$END
to here -----

Results of geometrical optimization...
HOMO (-6.26 eV):

LUMO (-2.64 eV):

2011/10/14

[GAMESS] trilithioethene (トリリチオエテン)

LUMO (-1.58 eV):

2011/10/13

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

LUMO (-1.33 eV):

2011/10/12

[GAMESS] trilithiomethane (トリリチオメタン)

LUMO (-1.06 eV):

2011/10/07

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

LUMO (-0.87 eV):

2011/10/04

[GAMESS] tetralithiomethane (テトラリチオメタン)

LUMO (-1.14 eV):

2011/09/29

[GAMESS] tetralithioethene (テトラリチオエテン)

LUMO (-1.85 eV):

2011/09/28

[GAMESS] phenyllithium (フェニルリチウム)

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 phenyllithium (フェニルリチウム) 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 -3.2623364812 4.5463109395 -1.0140681972
C 6.0 -4.4766205819 3.8800984156 -1.1765072516
C 6.0 -4.5289404970 2.4903096459 -1.0721473812
C 6.0 -2.1002392846 3.8228092802 -0.7472516179
C 6.0 -3.3669517397 1.7668870347 -0.8053566402
C 6.0 -2.1525346369 2.4331741499 -0.6428999333
H 1.0 -1.1536743150 4.3421866491 -0.6206302200
Li 3.0 -3.1902503361 6.4595715775 -1.1577251446
H 1.0 -5.4755269830 1.9710151422 -1.1987794024
H 1.0 -5.3824504799 4.4439934890 -1.3844802445
H 1.0 -1.2467597601 1.8692043465 -0.4349306640
H 1.0 -3.4076839996 0.6836186549 -0.7240048752
$END
to here -----

Results of geometrical optimization...
HOMO (-5.17 eV):

LUMO (-1.31 eV):

2011/09/26

[GAMESS] lithium hydroxide (水酸化リチウム)

LUMO (-1.09 eV):

2011/09/21

[GAMESS] lithium amide (リチウムアミド)

LUMO (-1.09 eV):

2011/09/20

[GAMESS] lithium acetylide (リチウムアセチルド)

LUMO (-1.25 eV):

2011/09/16

[GAMESS] lithiosilane (リチオシラン)

LUMO (-1.58 eV):

2011/09/15

[GAMESS] dilithiomethane (ジリチオメタン)

LUMO (-1.09 eV):

2011/09/13

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

LUMO (-0.84 eV):

2011/09/12

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

LUMO (-1.41 eV):

2011/09/09

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

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)

LUMO (-1.12 eV):

2011/08/31

[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):

2011/08/25

[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):

2011/08/24

[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):