2011/07/27

[GAMESS] N,N-dimethylformamide (N,N-ジ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,N-dimethylformamide (N,N-ジ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 -5.0936614568 2.5180700697 0.0011616408
O 8.0 -6.2791308734 2.2134708972 0.0004586203
N 7.0 -4.0309774156 1.6395202249 -0.0059655718
H 1.0 -4.7765742690 3.5738923224 0.0071047561
C 6.0 -2.6600686301 2.1086173994 0.0045544996
C 6.0 -4.2578351320 0.2077910434 -0.0114215304
H 1.0 -2.6165063429 3.2014277751 0.0024082472
H 1.0 -2.1487018777 1.7278689332 -0.8837721631
H 1.0 -2.1644733589 1.7322990160 0.9036786396
H 1.0 -5.3249632762 -0.0324263825 -0.0224603790
H 1.0 -3.8052330359 -0.2242840528 0.8854295083
H 1.0 -3.7875892300 -0.2205069957 -0.9009552297
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-6.75 eV):

DMF_homo-1.png

HOMO (-6.50 eV):

DMF_homo.png

LUMO (+0.98 eV):

DMF_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:

2011/07/26

[GAMESS] N,N-dimethylacetamide (N,N-ジ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,N-dimethylacetamide (N,N-ジ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 -5.0959404802 2.3977241413 0.1159360631
O 8.0 -6.2400525825 1.9844521512 0.3076976954
N 7.0 -4.0169059560 1.5534579344 -0.1139218671
C 6.0 -4.8225501189 3.8807420940 0.1192398301
C 6.0 -2.6322428673 1.9926382754 -0.1892072659
C 6.0 -4.2275740504 0.1178036344 -0.0215136581
H 1.0 -2.5448895796 3.0437610598 -0.4678798913
H 1.0 -2.1052021566 1.3935260202 -0.9377968882
H 1.0 -2.1683627819 1.8443475387 0.7903973729
H 1.0 -5.2868144555 -0.1468482099 -0.0700814821
H 1.0 -3.8176272406 -0.2343329516 0.9298697416
H 1.0 -3.7066816703 -0.3736834302 -0.8486601699
H 1.0 -4.0942170175 4.1318756790 0.8946840566
H 1.0 -5.7499128179 4.4188180586 0.3394228544
H 1.0 -4.4687039189 4.2007985742 -0.8641716799
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-6.42 eV):

NNdimethylacetamide_homo-1.png

HOMO (-6.26 eV):

NNdimethylacetamide_homo.png

LUMO (+1.01 eV):

NNdimethylacetamide_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:

2011/07/25

[GAMESS] N,N,N'-trimethylurea (N,N,N'-トリメチル尿素)

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,N'-trimethylurea (N,N,N'-トリメチル尿素) 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 -4.9466554747 2.4268692952 0.4890737462
O 8.0 -5.8660796537 1.9353216274 1.1381310609
N 7.0 -4.0268099770 1.6529173890 -0.1762258365
N 7.0 -4.7654974841 3.7984298842 0.3419128100
C 6.0 -4.1027926733 0.2163088954 -0.0797458288
H 1.0 -3.0993291615 2.0431867304 -0.2180841959
C 6.0 -3.9609416366 4.3735676094 -0.7253570390
C 6.0 -5.7939020304 4.6558779630 0.9057101337
H 1.0 -2.9259302671 4.0326133248 -0.6378897518
H 1.0 -3.9656964745 5.4655603736 -0.6617190634
H 1.0 -4.3667827589 4.0579921736 -1.6909549357
H 1.0 -3.4236007223 -0.2167835258 -0.8175572431
H 1.0 -5.1253396835 -0.1202452550 -0.2728884557
H 1.0 -3.8023606370 -0.0888546668 0.9262920870
H 1.0 -5.3657865293 5.6343098366 1.1423385954
H 1.0 -6.2045146288 4.2273005694 1.8247662429
H 1.0 -6.5995192422 4.7687045493 0.1739630582
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-6.37 eV):

trimethylurea_homo-1.png

HOMO (-6.10 eV):

trimethylurea_homo.png

LUMO (+1.80 eV):

trimethylurea_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:

2011/07/22

[GAMESS] N,N,N',N'-tetramethylurea (N,N,N',N'-テトラメチル尿素)

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,N',N'-tetramethylurea (N,N,N',N'-テトラメチル尿素) 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 -4.9825781189 2.4591964965 0.4149704676
O 8.0 -5.9711337006 1.9837439850 0.9746567855
N 7.0 -4.0212732550 1.6523638256 -0.1832507123
N 7.0 -4.7686952530 3.8313377113 0.3474710994
C 6.0 -4.3562334286 0.2503784106 -0.3521762031
C 6.0 -2.6013863661 1.9367849082 -0.0281508403
C 6.0 -4.2926535150 4.4576152903 -0.8779603554
C 6.0 -5.6114283938 4.6673123583 1.1826165019
H 1.0 -3.6068797849 5.2679391332 -0.6156635869
H 1.0 -5.1523391385 4.8683180071 -1.4175840275
H 1.0 -3.7919014327 3.7548683714 -1.5468655743
H 1.0 -3.7365257840 -0.1774484447 -1.1451415295
H 1.0 -5.4097700336 0.1392818930 -0.6280253283
H 1.0 -4.1771668724 -0.2787125008 0.5889342214
H 1.0 -5.1180323050 5.6293159133 1.3473641331
H 1.0 -5.7853660139 4.1886815111 2.1515112546
H 1.0 -6.5733240527 4.8210780420 0.6838300078
H 1.0 -2.2038205980 1.3052547381 0.7731154102
H 1.0 -2.4040318806 2.9750943627 0.2452857772
H 1.0 -2.0905554985 1.6998172569 -0.9655133368
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.02 eV):

tetramethylurea_homo-1.png

two HOMOs (-6.07 eV):

tetramethylurea_homo1.png

tetramethylurea_homo2.png

LUMO (+1.33 eV):

tetramethylurea_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:

2011/07/21

[GAMESS] methyl isocyanate (イソシアン酸メチル)

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 methyl isocyanate (イソシアン酸メチル) 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 -7.0395146417 1.6369429359 0.1350124993
N 7.0 -6.1605166466 2.6314111298 0.7488965588
H 1.0 -8.0752526088 1.9863677813 0.1990794134
H 1.0 -6.9723328320 0.6892302435 0.6801272739
H 1.0 -6.8181356453 1.4471993958 -0.9232520424
C 6.0 -5.1540297678 2.8069615271 0.1722633095
O 8.0 -4.1516446467 2.9784277915 -0.4158085830
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.86 eV):

methyl_isocyanate_homo-1.png

HOMO (-7.45 eV):

methyl_isocyanate_homo.png

LUMO (+0.73 eV):

methyl_isocyanate_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:

2011/07/20

[GAMESS] N,N'-dimethylpropyleneurea (N,N'-ジメチルプロピレン尿素)

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'-dimethylpropyleneurea (N,N'-ジメチルプロピレン尿素) 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 -5.1176353351 2.4348755576 0.5340715225
O 8.0 -6.0598641464 1.9726699073 1.1769157785
N 7.0 -4.1544901525 1.6194732630 -0.0463705680
N 7.0 -4.9678700809 3.8005471722 0.3294681493
C 6.0 -4.1994858296 0.1942980856 0.2293979204
C 6.0 -2.9127510659 2.1377944449 -0.5909022423
C 6.0 -3.7515873050 4.3852697914 -0.2052551096
C 6.0 -5.8819305533 4.7044276127 1.0052797403
H 1.0 -3.5171738907 -0.0234688486 1.0565486046
H 1.0 -3.8840380433 -0.3555322013 -0.6622436633
H 1.0 -5.2053441517 -0.1351608072 0.5028898653
H 1.0 -5.4085892771 5.0555731564 1.9271260869
H 1.0 -6.8268955017 4.2151282232 1.2556681705
H 1.0 -6.0939187495 5.5566827237 0.3529231839
C 6.0 -3.1149928817 3.4867334667 -1.2381659553
H 1.0 -2.1619796567 3.9014227037 -1.5817300571
H 1.0 -3.7738652756 3.3904100877 -2.1099890346
H 1.0 -3.9936829822 5.3512916852 -0.6622252552
H 1.0 -3.0701263752 4.5657049188 0.6345325051
H 1.0 -2.5291323032 1.4305724590 -1.3347408503
H 1.0 -2.1874458000 2.1982856779 0.2291383209
$END
to here -----

Results of geometrical optimization...
HOMO-2 (-6.59 eV):

DMPU_homo-2.png

HOMO-1 (-6.20 eV):

DMPU_homo-1.png

HOMO (-5.88 eV):

DMPU_homo.png

LUMO (+1.63 eV):

DMPU_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:

2011/07/19

[GAMESS] formamide (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 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=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 -5.1197863662 2.3339567692 0.0006253892
O 8.0 -6.2613851724 1.9019160185 0.0019166146
N 7.0 -4.0209449249 1.5360847802 -0.0074127549
H 1.0 -4.8736864132 3.4084732255 0.0058414493
H 1.0 -4.1594823571 0.5337281867 -0.0125743842
H 1.0 -3.0796465915 1.9031537051 -0.0084167887
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.32 eV):

formamide_homo-1.png

HOMO (-6.82 eV):

formamide_homo.png

LUMO (+0.90 eV):

formamide_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:

2011/07/18

[GAMESS] 1,3-dimethyl-2-imidazolidinone (1,3-ジメチル-2-イミダゾリジノン)

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-dimethyl-2-imidazolidinone (1,3-ジメチル-2-イミダゾリジノン) 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=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 -5.1443700482 2.3491557301 0.6876684152
O 8.0 -6.0159714820 1.8769079657 1.3975514154
N 7.0 -4.2758022474 1.6392037810 -0.1464705538
N 7.0 -4.8246901339 3.7037258634 0.5526304968
C 6.0 -4.1194017373 0.2078883272 -0.0974611746
C 6.0 -3.2629976770 2.5132313132 -0.6924772973
C 6.0 -3.8684766168 3.8986182999 -0.5125406479
C 6.0 -5.6606401934 4.7679123600 1.0473300401
H 1.0 -3.2889235649 -0.0330262394 0.5721567657
H 1.0 -3.9053394229 -0.1627189604 -1.1033074175
H 1.0 -5.0304741263 -0.2615982866 0.2823340187
H 1.0 -5.0294978025 5.6099834084 1.3436830563
H 1.0 -6.2448775073 4.4250391733 1.9047303413
H 1.0 -6.3442380466 5.0773902381 0.2515800605
H 1.0 -3.1279748526 4.6562406168 -0.2424400523
H 1.0 -4.4137266658 4.2113003798 -1.4101283596
H 1.0 -3.0561863822 2.2704728058 -1.7380025371
H 1.0 -2.3523590565 2.3986332791 -0.0940234576
$END
to here -----

Results of geometrical optimization...
HOMO-2 (-6.86 eV):

DMI_homo-2.png

HOMO-1 (-6.42 eV):

DMI_homo-1.png

HOMO (-6.04 eV):

DMI_homo.png

LUMO (+1.71 eV):

DMI_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:

2011/07/15

[GAMESS] carbamic acid (カルバミン酸)

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 carbamic acid (カルバミン酸) 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 -5.1493118196 2.2723157565 0.0003762355
O 8.0 -6.2735152153 1.8066463028 0.0014226545
N 7.0 -4.0276131291 1.5215217455 -0.0074726193
O 8.0 -4.8742581640 3.5804358126 0.0068060694
H 1.0 -4.1681141731 0.5194213320 -0.0126264332
H 1.0 -3.0825121827 1.8650180554 -0.0086209804
H 1.0 -3.9177199124 3.7359536375 0.0045681091
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.67 eV):

carbamic_acid_homo-1.png

HOMO (-7.35 eV):

carbamic_acid_homo.png

LUMO (+0.84 eV):

carbamic_acid_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:

2011/07/14

[GAMESS] acetamide (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 acetamide (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 -5.1524022070 2.4173501909 0.1698792559
O 8.0 -6.2341960433 1.9213570439 0.4567262658
N 7.0 -4.0602710094 1.6451237568 -0.0887706287
C 6.0 -4.9075364573 3.8961028900 0.0881933783
H 1.0 -4.2560201441 4.2065846202 0.9094759993
H 1.0 -5.8582360250 4.4296800836 0.1636419768
H 1.0 -4.4411109816 4.1466910047 -0.8692660751
H 1.0 -4.1701219902 0.6410608570 -0.0323373835
H 1.0 -3.1488298145 2.0274132839 -0.2953284166
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.13 eV):

acetamide_homo-1.png

HOMO (-6.56 eV):

acetamide_homo.png

LUMO (+0.95 eV):

acetamide_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:

2011/07/13

[GAMESS] phosgene (ホスゲン)

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 phosgene (ホスゲン) 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 -6.1435503129 3.1333119332 0.2488794380
Cl 17.0 -4.7939856885 4.1955102983 -0.0752902414
O 8.0 -6.0486277492 1.9203540907 0.4046104111
Cl 17.0 -7.6458942073 4.0233871518 0.3223978134
$END
to here -----

Results of geometrical optimization...
HOMO (-8.79 eV):

phosgene_homo.png

LUMO (-1.69 eV):

phosgene_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:

2011/07/12

[GAMESS] methyl propionate (プロピオン酸メチル)

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 methyl propionate (プロピオン酸メチル) 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 -5.9172925909 3.3114108089 0.2104160387
O 8.0 -4.8080057824 4.0751320908 0.0400692608
C 6.0 -3.5827353506 3.3399830102 0.0547982927
H 1.0 -3.5601660745 2.6170067200 -0.7664090711
H 1.0 -3.4475335758 2.8390276007 1.0182965475
H 1.0 -2.7615039591 4.0483744131 -0.0850907629
O 8.0 -5.9091699217 2.0961280984 0.3697814084
C 6.0 -7.1946378157 4.1219778520 0.1901648224
C 6.0 -7.0158915322 5.6107368077 -0.0559582841
H 1.0 -7.6905644706 3.9785224395 1.1560111395
H 1.0 -7.8329418119 3.7079463962 -0.5977135604
H 1.0 -6.4029608648 6.0701388506 0.7264502732
H 1.0 -7.9886085752 6.1129397279 -0.0626518830
H 1.0 -6.5311640782 5.7969372393 -1.0199187455
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-8.03 eV):

methyl_propionate_homo-1.png

HOMO (-7.13 eV):

methyl_propionate_homo.png

LUMO (+0.46 eV):

methyl_propionate_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:

2011/07/11

[GAMESS] methyl pivalate (ピバリン酸メチル)

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 methyl pivalate (ピバリン酸メチル) 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 -6.2464548554 3.0065782372 0.3732162999
O 8.0 -5.8198103532 2.9582486848 1.6657334384
C 6.0 -4.8093030518 1.9783672437 1.9121908352
H 1.0 -3.9035994666 2.2125900336 1.3448545651
H 1.0 -5.1762333177 0.9774706645 1.6646400165
H 1.0 -4.5671744169 2.0030698831 2.9783159874
O 8.0 -5.7913347617 2.3132937208 -0.5285005423
C 6.0 -7.3192643779 4.0828676011 0.1764475261
C 6.0 -6.6130112535 5.4217551808 -0.0635500626
C 6.0 -8.2441615607 4.1859124714 1.3985603212
C 6.0 -8.1710089461 3.7189392629 -1.0499890443
H 1.0 -5.9914764722 5.7026229368 0.7943226155
H 1.0 -7.3359040822 6.2275205599 -0.2337037840
H 1.0 -5.9533812550 5.3708038262 -0.9375321966
H 1.0 -7.5631799102 3.6715060010 -1.9609218511
H 1.0 -8.9624618144 4.4578926425 -1.2187321835
H 1.0 -8.6453584946 2.7388348831 -0.9232355912
H 1.0 -7.7049854143 4.5332740161 2.2871798623
H 1.0 -8.6856726235 3.2128486107 1.6419163360
H 1.0 -9.0622012559 4.8928120330 1.2180703391
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-8.03 eV):

methyl_pivalate_homo-1.png

HOMO (-7.10 eV):

methyl_pivalate_homo.png

LUMO (+0.49 eV):

methyl_pivalate_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:

2011/07/08

[GAMESS] trifluoroacetic acid (トリフルオロ酢酸)

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 trifluoroacetic acid (トリフルオロ酢酸) 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 -6.2255161704 3.2987270632 0.2329032463
C 6.0 -4.9686229703 4.1334941608 -0.0393291264
O 8.0 -6.2792421016 2.0852671107 0.3971892691
O 8.0 -7.3790832265 4.0119134149 0.2981832218
F 9.0 -5.2255922977 5.4592666457 -0.2236531497
F 9.0 -4.3068401779 3.7166033460 -1.1561924481
F 9.0 -4.0719701428 4.0594531340 0.9852242445
H 1.0 -8.0731159627 3.3422902602 0.4779463725
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-9.58 eV):

trifluoroacetic_acid_homo-1.png

HOMO (-8.43 eV):

trifluoroacetic_acid_homo.png

LUMO (-0.95 eV):

trifluoroacetic_acid_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:

2011/07/07

[GAMESS] methyl acetate (酢酸メチル)

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 methyl acetate (酢酸メチル) 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 -5.9650857723 3.4197948167 0.2042749489
O 8.0 -4.8518582227 4.1798214064 0.0181443037
C 6.0 -3.6323827568 3.4375999982 0.0376787170
H 1.0 -3.6089494961 2.7198461873 -0.7884356394
H 1.0 -3.5062978838 2.9282346534 0.9984473105
H 1.0 -2.8053724264 4.1412367027 -0.0912488359
O 8.0 -5.9749405430 2.2087505791 0.3782704133
C 6.0 -7.1998581567 4.2681934724 0.1690453212
H 1.0 -6.9485015434 5.3179697939 -0.0091958040
H 1.0 -7.7155283078 4.1949078669 1.1297564449
H 1.0 -7.8483939677 3.9270599756 -0.6417496451
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-8.05 eV):

methyl_acetate_homo-1.png

HOMO (-7.24 eV):

methyl_acetate_homo.png

LUMO (+0.49 eV):

methyl_acetate_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:

2011/07/06

[GAMESS] acetyl chloride (塩化アセチル)

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 acetyl chloride (塩化アセチル) 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 -6.0542720501 3.2258616107 0.2234119713
C 6.0 -4.8838463930 4.1334552744 -0.0490891794
O 8.0 -5.8960074321 2.0160018082 0.3655638882
Cl 17.0 -7.5687204323 4.0717464521 0.3087586491
H 1.0 -5.1924093888 5.1760551172 -0.1703589648
H 1.0 -4.3896356759 3.8107131343 -0.9689575870
H 1.0 -4.1844471830 4.0740667313 0.7885194903
$END
to here -----

Results of geometrical optimization...
HOMO (-8.08 eV):

acetyl_chloride_homo.png

LUMO (-1.03 eV):

acetyl_chloride_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:

2011/07/01

[GAMESS] acetic acid (酢酸)

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 acetic acid (酢酸) 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 -6.1638209696 3.3255552029 0.2224250871
C 6.0 -4.9466848004 4.1485825899 -0.0428121389
O 8.0 -6.1921360291 2.1171714019 0.3833924532
O 8.0 -7.2924478899 4.0556820559 0.2795915631
H 1.0 -5.2130549642 5.2004184449 -0.1796251263
H 1.0 -4.4629358042 3.7942195584 -0.9566962868
H 1.0 -4.2644932861 4.0705895169 0.8074965965
H 1.0 -7.9944093063 3.3947963649 0.4584994822
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-8.57 eV):

acetic_acid_homo-1.png

HOMO (-7.40 eV):

acetic_acid_homo.png

LUMO (+0.35 eV):

acetic_acid_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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