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):

ethyllithium_homo.png

LUMO (-1.25 eV):

ethyllithium_lumo.png

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/
投稿者 時刻: 0 件のコメント:

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):

urea_homo-1.png

HOMO (-6.72 eV):

urea_homo.png

LUMO (+1.50 eV):

urea_lumo.png

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/
投稿者 時刻: 0 件のコメント:

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):

methyurea_homo-1.png

HOMO (-6.45 eV):

methyurea_homo.png

LUMO (+1.63 eV):

methyurea_lumo.png

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/
投稿者 時刻: 0 件のコメント:

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):

methylformamide_homo-1.png

HOMO (-6.75 eV):

methylformamide_homo.png

LUMO (+0.98 eV):

methylformamide_lumo.png

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/
投稿者 時刻: 0 件のコメント:

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):

methylacetamide_homo-1.png

HOMO (-6.42 eV):

methylacetamide_homo.png

LUMO (+1.01 eV):

methylacetamide_lumo.png

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/
投稿者 時刻: 0 件のコメント:

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):

NNdimethylurea_homo-1.png

HOMO (-6.18 eV):

NNdimethylurea_homo.png

LUMO (+1.66 eV):

NNdimethylurea_lumo.png

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/
投稿者 時刻: 0 件のコメント:

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):

NNpdimethylurea_homo-1.png

HOMO (-6.37 eV):

NNpdimethylurea_homo.png

LUMO (+1.80 eV):

NNpdimethylurea_lumo.png

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/
投稿者 時刻: 0 件のコメント:
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