kyoroski: 8月 2011

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):

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/

2011/08/25

[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):

2011/08/23

[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):

2011/08/22

[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):

2011/08/19

[GAMESS] vinyllithium (ビニルリチウム)

LUMO (-1.17 eV):

2011/08/18

[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/

2011/08/17

[GAMESS] isobutyllithium (イソブチルリチウム)

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 isobutyllithium (イソブチルリチウム) 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 -2.3335974376 1.0129491892 -0.4231792725
C 6.0 -2.9342277269 2.4005110304 -0.4077774442
H 1.0 -2.5607025314 2.9909821807 -1.2488670098
H 1.0 -2.6751546854 2.9204725072 0.5202904746
C 6.0 -4.4491907569 2.3280534496 -0.5079618573
Li 3.0 -0.3601155782 1.1073616027 -0.2933499743
H 1.0 -2.5929787167 0.4928523945 -1.3510851430
H 1.0 -2.7068385824 0.4225984735 0.4181206510
H 1.0 -4.8365543017 1.7811504119 0.3261523744
H 1.0 -4.7377564186 1.8584516040 -1.4250790610
C 6.0 -5.0191017326 3.7370494978 -0.4897515330
H 1.0 -4.7403684743 4.2233239495 0.4217005657
H 1.0 -6.0846309800 3.7068925928 -0.5826922888
H 1.0 -4.6229650044 4.2874180806 -1.3174411582
$END

to here -----

Results of geometrical optimization...
HOMO (-4.33 eV):

LUMO (-1.25 eV):

2011/08/16

[GAMESS] allyllithium (アリルリチウム)

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 allyllithium (アリルリチウム) 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
C 6.0 -4.7865214943 2.5131906864 -0.1488519930
Li 3.0 -3.3453341275 0.1308249439 1.4612271335
H 1.0 -1.5797804296 1.2514792312 0.0089678048
H 1.0 -2.9287669363 0.6773091847 -0.9903084266
H 1.0 -5.3455820441 3.3806413171 -0.1510210902
H 1.0 -5.2560411070 1.5965451719 -0.2147028394
H 1.0 -2.7283485819 3.4604008296 0.0202887697
$END

to here -----

Results of geometrical optimization...
HOMO (-4.32 eV):

LUMO (-0.95 eV):

2011/08/15

[GAMESS] 1-lithio-2-cyclopropene (1-リチオ-2-シクロプロペン)

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-lithio-2-cyclopropene (1-リチオ-2-シクロプロペン) 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 -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 -1.6109825366 2.6018453885 -1.4960843417
H 1.0 1.0507282128 0.6981931232 -1.1571597019
$END

to here -----

Results of geometrical optimization...
HOMO (-3.59 eV):

LUMO (-1.25 eV):

2011/08/12

[GAMESS] ethyllithium (エチルリチウム)

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 ethyllithium (エチルリチウム) 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 -2.6709281750 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
H 1.0 -4.3618549239 2.5335016192 -0.1207688185
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
$END
to here -----

Results of geometrical optimization...
HOMO (-4.19 eV):

LUMO (-1.25 eV):

2011/08/10

[GAMESS] urea (尿素)

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 urea (尿素) 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=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -5.1025226561 2.4817588800 0.1640187635
O 8.0 -6.1975461973 2.0250818600 0.4434936111
N 7.0 -4.0616018933 1.7250147404 -0.2423275998
N 7.0 -4.8052960220 3.7965427049 0.2288929043
H 1.0 -4.2356556211 0.7297551074 -0.1751676045
H 1.0 -3.1457791226 2.0203560539 0.0631532367
H 1.0 -4.1697240079 4.1481868649 -0.4724090858
H 1.0 -5.6097105634 4.3837524196 0.4115216027
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.35 eV):

HOMO (-6.72 eV):

LUMO (+1.50 eV):

2011/08/09

[GAMESS] N-methylurea (N-メチル尿素)

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 N-methylurea (N-メチル尿素) 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=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -5.1728965832 2.3528594568 0.2516680967
O 8.0 -6.1068975598 1.8901475822 0.8931429349
N 7.0 -4.3821998666 1.5667671260 -0.5066602365
N 7.0 -4.8985506150 3.6767680851 0.2476992474
H 1.0 -4.5737825853 0.5797754351 -0.3909367010
H 1.0 -3.4044796020 1.8052512432 -0.5575625154
C 6.0 -4.0201947284 4.3795691862 -0.6549224708
H 1.0 -5.5918181674 4.2138821288 0.7540347866
H 1.0 -3.0173236217 3.9472821017 -0.6146180005
H 1.0 -3.9791997024 5.4286247504 -0.3524876865
H 1.0 -4.4144171461 4.2989581759 -1.6713482214
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-6.78 eV):

HOMO (-6.45 eV):

LUMO (+1.63 eV):

2011/08/08

[GAMESS] N-methylformamide (N-メチルホルムアミド)

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 N-methylformamide (N-メチルホルムアミド) 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=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -5.1111490191 2.3341484412 0.0009224784
O 8.0 -6.2582531133 1.9108535302 0.0016136473
N 7.0 -4.0211250547 1.5176287176 -0.0074759904
H 1.0 -4.8700857829 3.4096514099 0.0059422612
C 6.0 -2.6591012402 1.9816980812 0.0051262227
H 1.0 -4.2210532812 0.5245220464 -0.0073321350
H 1.0 -2.6151211363 3.0737358195 -0.0130274761
H 1.0 -2.1496786139 1.5744970030 -0.8711964541
H 1.0 -2.1771711516 1.6062187965 0.9107291832
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-6.80 eV):

HOMO (-6.75 eV):

LUMO (+0.98 eV):

2011/08/04

[GAMESS] N-methylacetamide (N-メチルアセトアミド)

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 N-methylacetamide (N-メチルアセトアミド) 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=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -5.1254728207 2.4217046451 0.1557946528
O 8.0 -6.2219929446 1.9336611995 0.4184499665
N 7.0 -4.0538746133 1.6077094298 -0.0694139231
C 6.0 -4.9056535022 3.9083014874 0.0861095357
C 6.0 -2.7338730321 2.0084879117 -0.4902209958
H 1.0 -2.4096986793 2.8962682248 0.0571148632
H 1.0 -2.7604536651 2.2265125421 -1.5608192879
H 1.0 -2.0438784551 1.1835326044 -0.2981951766
H 1.0 -4.2486103015 4.2253945049 0.9001815542
H 1.0 -5.8653840166 4.4221133105 0.1915723797
H 1.0 -4.4732036063 4.1844020913 -0.8791517175
H 1.0 -4.2842835023 0.6209770244 -0.0552713567
$END
to here -----

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

HOMO (-6.42 eV):

LUMO (+1.01 eV):

2011/08/03

[GAMESS] N,N-dimethylurea (N,N-ジメチル尿素)

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 N,N-dimethylurea (N,N-ジメチル尿素) 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=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -5.0769756071 2.2384801744 0.1758485831
O 8.0 -6.0108055888 1.6714588399 0.7332028022
N 7.0 -4.1847489905 1.4992476518 -0.5270210690
N 7.0 -4.8516426067 3.5970225738 0.2013922917
H 1.0 -4.3627510053 0.5066148445 -0.4375866384
H 1.0 -3.2144627995 1.7482659694 -0.4092737029
C 6.0 -3.9974716046 4.3004628865 -0.7434803645
C 6.0 -5.8161304004 4.4200073855 0.9125641182
H 1.0 -3.2226848847 3.6610497301 -1.1707184419
H 1.0 -3.5141798035 5.1385062863 -0.2326063751
H 1.0 -4.6213763542 4.6801406350 -1.5585988225
H 1.0 -6.3051515677 3.8616364308 1.7148777331
H 1.0 -6.5755556204 4.7633733955 0.2035631511
H 1.0 -5.3026488860 5.2820910013 1.3491795085
$END
to here -----

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

HOMO (-6.18 eV):

LUMO (+1.66 eV):

2011/08/02

[GAMESS] N,N'-dimethylurea (N,N'-ジメチル尿素)

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 N,N'-dimethylurea (N,N'-ジメチル尿素) 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=200 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -5.0468415863 2.4984540739 0.4405100466
O 8.0 -5.9828370028 2.0803150943 1.1128151278
N 7.0 -4.1530626204 1.6990813136 -0.2086646270
N 7.0 -4.8607501956 3.8357806914 0.2890963475
C 6.0 -4.2162237741 0.2687547637 -0.0491554432
H 1.0 -3.2435961884 2.1005050987 -0.3692626438
C 6.0 -3.9388118479 4.5090286817 -0.5902706270
H 1.0 -5.5779413884 4.3819109134 0.7505269769
H 1.0 -2.9174029454 4.3308766569 -0.2446624331
H 1.0 -4.1532918955 5.5806621457 -0.5671370634
H 1.0 -4.0556670382 4.1266786433 -1.6075182507
H 1.0 -3.5807709241 -0.1935161911 -0.8085464758
H 1.0 -5.2462558787 -0.0796813923 -0.1621049803
H 1.0 -3.8511477680 0.0079693467 0.9481677738
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-6.56 eV):

HOMO (-6.37 eV):

LUMO (+1.80 eV):