IFCART、GAMESSで座標を固定する原子を指定して構造最適化等を行うときに使用。
☆Done
DFT計算15ジョブ投入・17ジョブ解析、論文書き、雑務。
☆レガシーメディア
東日本大震災／日立化成、来月から鉄道用カーボンブラシの供給再開（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0320110406bjaw.html
筑波大、色が変わる薄膜型電極開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110406eaag.html
東日本大震災 企業動向（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/04/06-1118.html
☆Weblog
第1151回 連鎖の環（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63106624.html
Describing hydrogen bonds with DFT (Computational Organic Chemistry)
http://comporgchem.com/blog/?p=1448
２通のメール（大学教授のぶっちゃけ話）
http://junjikido.cocolog-nifty.com/blog/2011/04/post-7487.html
☆論文・総説
Enhancement of OFET performance of semiconducting polymers containing benzodithiophene upon surface treatment with organic silanesb (J. Polym. Sci. A)
http://onlinelibrary.wiley.com/doi/10.1002/pola.24663/abstract
New polyimides incorporated with diphenylpyrenylamine unit as fluorophore and redox-chromophore (J. Polym. Sci. A)
http://onlinelibrary.wiley.com/doi/10.1002/pola.24652/abstract
2011/04/06
2011/04/05
[GAMESS] propargylsilane (プロパルギルシラン)
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 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 -6.4946331113 1.7455754729 -0.0213282131
C 6.0 -5.3501330576 1.3810620222 -0.0276935405
C 6.0 -3.9532821335 0.9159485411 -0.0357393713
H 1.0 -3.7865843536 0.2724486991 0.8365908583
Si 14.0 -2.6853488428 2.2821155205 -0.0247512411
H 1.0 -3.7901920023 0.2892063218 -0.9190539335
H 1.0 -7.5106412931 2.0681179399 -0.0153436052
H 1.0 -2.8180838841 3.1319636053 1.1883332974
H 1.0 -2.8107030497 3.1431021557 -1.2308428102
H 1.0 -1.3165906585 1.7012856693 -0.0232674722
$END
to here -----
Results of geometrical optimization...
HOMO (-6.78 eV):
LUMO (+0.08 eV):
LUMO+1 (+1.52 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/
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 -6.4946331113 1.7455754729 -0.0213282131
C 6.0 -5.3501330576 1.3810620222 -0.0276935405
C 6.0 -3.9532821335 0.9159485411 -0.0357393713
H 1.0 -3.7865843536 0.2724486991 0.8365908583
Si 14.0 -2.6853488428 2.2821155205 -0.0247512411
H 1.0 -3.7901920023 0.2892063218 -0.9190539335
H 1.0 -7.5106412931 2.0681179399 -0.0153436052
H 1.0 -2.8180838841 3.1319636053 1.1883332974
H 1.0 -2.8107030497 3.1431021557 -1.2308428102
H 1.0 -1.3165906585 1.7012856693 -0.0232674722
$END
to here -----
Results of geometrical optimization...
HOMO (-6.78 eV):
LUMO (+0.08 eV):
LUMO+1 (+1.52 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/
第165回 防音工事
自宅での工事。二重窓にするだけかと思いきや、壁紙から総取っ替え。
☆Done
DFT計算2ジョブ投入・2ジョブ解析、論文書き、雑務。
☆レガシーメディア
首都圏の夏の電力不足、企業需要のシフトで対応－化学工学会が試算（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110405eaai.html
東日本大震災／電力の“地産地消”を－電力供給体制見直し（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110405eaab.html
東日本大震災 企業動向（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/04/05-1104.html
http://www.kagakukogyonippo.com/headline/2011/04/05-1103.html
☆Weblog
第1150 政権交代ドミノの予兆（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63101149.html
退職願：つづき（大学教授のぶっちゃけ話）
http://junjikido.cocolog-nifty.com/blog/2011/04/post-9343.html
☆論文・総説
A Polymorphic Platinum(II) Complex: Yellow, Red, and Green Polymorphs and X-ray Crystallography of [Pt(fdpb)Cl] [Hfdpb = 1,3-Bis(5-trifluoromethyl-2-pyridyl)benzene] (Eur. J. Inorg. Chem.)
http://onlinelibrary.wiley.com/doi/10.1002/ejic.201001359/abstract
☆Done
DFT計算2ジョブ投入・2ジョブ解析、論文書き、雑務。
☆レガシーメディア
首都圏の夏の電力不足、企業需要のシフトで対応－化学工学会が試算（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110405eaai.html
東日本大震災／電力の“地産地消”を－電力供給体制見直し（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720110405eaab.html
東日本大震災 企業動向（化学工業日報）
http://www.kagakukogyonippo.com/headline/2011/04/05-1104.html
http://www.kagakukogyonippo.com/headline/2011/04/05-1103.html
☆Weblog
第1150 政権交代ドミノの予兆（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63101149.html
退職願：つづき（大学教授のぶっちゃけ話）
http://junjikido.cocolog-nifty.com/blog/2011/04/post-9343.html
☆論文・総説
A Polymorphic Platinum(II) Complex: Yellow, Red, and Green Polymorphs and X-ray Crystallography of [Pt(fdpb)Cl] [Hfdpb = 1,3-Bis(5-trifluoromethyl-2-pyridyl)benzene] (Eur. J. Inorg. Chem.)
http://onlinelibrary.wiley.com/doi/10.1002/ejic.201001359/abstract
2011/04/04
[GAMESS] methylidenecycloheptane (メチリデンシクロヘプタン)
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 methylidenecycloheptane (メチリデンシクロヘプタン) 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 -5.2757569546 4.2634226939 -0.2317947559
C 6.0 -6.6748350616 4.6793207565 0.1566789290
C 6.0 -4.8541851065 2.8487985792 0.0740930717
C 6.0 -4.4278669903 5.1318806114 -0.8096786092
H 1.0 -4.7201349272 6.1545323315 -1.0271230692
H 1.0 -3.4166882812 4.8448028856 -1.0837136744
C 6.0 -5.7577733501 1.7714451831 -0.5331081553
H 1.0 -4.8057638179 2.7225903847 1.1631389937
H 1.0 -3.8341945282 2.6752745657 -0.2933023498
C 6.0 -7.1241576075 1.6915242197 0.1439461437
H 1.0 -5.2558453651 0.8061249070 -0.3886271318
H 1.0 -5.8639589781 1.9082235241 -1.6158277211
C 6.0 -7.7254080356 4.0674629018 -0.7668523911
H 1.0 -6.7608181433 5.7718732649 0.0907978286
H 1.0 -6.8706142220 4.4273286937 1.2055798472
C 6.0 -8.1799949408 2.6578815394 -0.3900339131
H 1.0 -8.9747025591 2.7333559107 0.3636074476
H 1.0 -8.6555587976 2.2113606291 -1.2728401961
H 1.0 -7.3597289183 4.0648135172 -1.8021778925
H 1.0 -8.6133007693 4.7128303411 -0.7687458902
H 1.0 -7.0110811978 1.8350511955 1.2258587839
H 1.0 -7.5168905260 0.6738868430 0.0213071598
$END
to here -----
Results of geometrical optimization...
HOMO (-6.34 eV):
LUMO (+0.87 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/
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 methylidenecycloheptane (メチリデンシクロヘプタン) 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 -5.2757569546 4.2634226939 -0.2317947559
C 6.0 -6.6748350616 4.6793207565 0.1566789290
C 6.0 -4.8541851065 2.8487985792 0.0740930717
C 6.0 -4.4278669903 5.1318806114 -0.8096786092
H 1.0 -4.7201349272 6.1545323315 -1.0271230692
H 1.0 -3.4166882812 4.8448028856 -1.0837136744
C 6.0 -5.7577733501 1.7714451831 -0.5331081553
H 1.0 -4.8057638179 2.7225903847 1.1631389937
H 1.0 -3.8341945282 2.6752745657 -0.2933023498
C 6.0 -7.1241576075 1.6915242197 0.1439461437
H 1.0 -5.2558453651 0.8061249070 -0.3886271318
H 1.0 -5.8639589781 1.9082235241 -1.6158277211
C 6.0 -7.7254080356 4.0674629018 -0.7668523911
H 1.0 -6.7608181433 5.7718732649 0.0907978286
H 1.0 -6.8706142220 4.4273286937 1.2055798472
C 6.0 -8.1799949408 2.6578815394 -0.3900339131
H 1.0 -8.9747025591 2.7333559107 0.3636074476
H 1.0 -8.6555587976 2.2113606291 -1.2728401961
H 1.0 -7.3597289183 4.0648135172 -1.8021778925
H 1.0 -8.6133007693 4.7128303411 -0.7687458902
H 1.0 -7.0110811978 1.8350511955 1.2258587839
H 1.0 -7.5168905260 0.6738868430 0.0213071598
$END
to here -----
Results of geometrical optimization...
HOMO (-6.34 eV):
LUMO (+0.87 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/
第164回 2ステップか？
反応機構を探った結果、1ステップではなく2ステップのパスが浮上。謎はさらに深まる(笑
☆Done
DFT計算22ジョブ投入・21ジョブ解析、論文書き、新歓、雑務。
☆レガシーメディア
日本街路灯製造、ＬＥＤ照明のデザイン・製作で人材育成を支援（日刊工業新聞） http://www.nikkan.co.jp/news/nkx0620110404bbai.html
東日本大震災 包材メーカー 溶剤ＭＥＫひっ迫深刻 代替品採用の動き（化学工業日報） http://www.kagakukogyonippo.com/headline/2011/04/04-1096.html
東日本大震災 企業動向（化学工業日報）http://www.kagakukogyonippo.com/headline/2011/04/04-1075.html
☆Weblog
第1149回 今週の予定（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63095563.html
エチレンの状況－２（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2011/04/post-d066.html
日本のために（大学教授のぶっちゃけ話）
http://junjikido.cocolog-nifty.com/blog/2011/04/post-5790.html
☆論文・総説
Structural Interconversion and Regulation of Optical Properties of Stable Hypercoordinate Dipyrrin−Silicon Complexes (J. Am. Chem. Soc.)
http://pubs.acs.org/doi/abs/10.1021/ja2001924
Synthesis of glycerol carbonate from glycerol and urea with gold-based catalysts (Dalton Trans.)
http://pubs.rsc.org/en/content/articlelanding/2011/dt/c0dt01389g
Highly active and tunable catalysts for O2 evolution from water based on mononuclear ruthenium(II) monoaquo complexes (Dalton Trans.)
http://pubs.rsc.org/en/content/articlelanding/2011/dt/c0dt01826k
☆Done
DFT計算22ジョブ投入・21ジョブ解析、論文書き、新歓、雑務。
☆レガシーメディア
日本街路灯製造、ＬＥＤ照明のデザイン・製作で人材育成を支援（日刊工業新聞） http://www.nikkan.co.jp/news/nkx0620110404bbai.html
東日本大震災 包材メーカー 溶剤ＭＥＫひっ迫深刻 代替品採用の動き（化学工業日報） http://www.kagakukogyonippo.com/headline/2011/04/04-1096.html
東日本大震災 企業動向（化学工業日報）http://www.kagakukogyonippo.com/headline/2011/04/04-1075.html
☆Weblog
第1149回 今週の予定（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/63095563.html
エチレンの状況－２（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2011/04/post-d066.html
日本のために（大学教授のぶっちゃけ話）
http://junjikido.cocolog-nifty.com/blog/2011/04/post-5790.html
☆論文・総説
Structural Interconversion and Regulation of Optical Properties of Stable Hypercoordinate Dipyrrin−Silicon Complexes (J. Am. Chem. Soc.)
http://pubs.acs.org/doi/abs/10.1021/ja2001924
Synthesis of glycerol carbonate from glycerol and urea with gold-based catalysts (Dalton Trans.)
http://pubs.rsc.org/en/content/articlelanding/2011/dt/c0dt01389g
Highly active and tunable catalysts for O2 evolution from water based on mononuclear ruthenium(II) monoaquo complexes (Dalton Trans.)
http://pubs.rsc.org/en/content/articlelanding/2011/dt/c0dt01826k
2011/04/03
[GAMESS] methylidenecyclobutane (メチリデンシクロブタン)
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 methylidenecyclobutane (メチリデンシクロブタン) 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 -5.0341016072 4.0213948135 -0.2703387615
C 6.0 -6.5087497423 3.6780817396 -0.3004874593
C 6.0 -4.6446715615 2.7008381281 0.3603893904
C 6.0 -4.3371073405 5.0944790459 -0.6495552079
H 1.0 -4.8384583155 5.9513124855 -1.0858673145
H 1.0 -3.2601275958 5.1238769157 -0.5262984102
C 6.0 -6.0159147984 2.2221960591 -0.1615176334
H 1.0 -5.9593583331 1.6838917293 -1.1170362532
H 1.0 -6.5881242301 1.6041449357 0.5385459679
H 1.0 -4.5506365526 2.7081974177 1.4511134442
H 1.0 -3.7895889469 2.1707762175 -0.0693849552
H 1.0 -7.0539874958 3.8821369005 -1.2267215680
H 1.0 -7.0957038536 4.0424489615 0.5488028973
$END
to here -----
Results of geometrical optimization...
HOMO (-6.39 eV):
LUMO (+0.65 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/
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 methylidenecyclobutane (メチリデンシクロブタン) 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 -5.0341016072 4.0213948135 -0.2703387615
C 6.0 -6.5087497423 3.6780817396 -0.3004874593
C 6.0 -4.6446715615 2.7008381281 0.3603893904
C 6.0 -4.3371073405 5.0944790459 -0.6495552079
H 1.0 -4.8384583155 5.9513124855 -1.0858673145
H 1.0 -3.2601275958 5.1238769157 -0.5262984102
C 6.0 -6.0159147984 2.2221960591 -0.1615176334
H 1.0 -5.9593583331 1.6838917293 -1.1170362532
H 1.0 -6.5881242301 1.6041449357 0.5385459679
H 1.0 -4.5506365526 2.7081974177 1.4511134442
H 1.0 -3.7895889469 2.1707762175 -0.0693849552
H 1.0 -7.0539874958 3.8821369005 -1.2267215680
H 1.0 -7.0957038536 4.0424489615 0.5488028973
$END
to here -----
Results of geometrical optimization...
HOMO (-6.39 eV):
LUMO (+0.65 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/
2011/04/01
[GAMESS] methylidenecyclopropane (メチリデンシクロプロパン)
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 methylidenecyclopropane (メチリデンシクロプロパン) 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 -4.9606087373 4.1531884704 -0.3033779233
C 6.0 -6.2294855318 3.5472894731 -0.2496252599
C 6.0 -4.9105501053 2.8544837559 0.2361774798
H 1.0 -4.7426415994 2.7675086916 1.3004731244
H 1.0 -4.4843035313 2.0778558372 -0.3841352193
H 1.0 -6.6614798308 3.2214378303 -1.1860520269
H 1.0 -6.9196738500 3.9110207555 0.4986266309
C 6.0 -4.2758265364 5.2230472087 -0.6362417704
H 1.0 -4.7676956274 6.0888922840 -1.0660981588
H 1.0 -3.2024694924 5.2666672977 -0.4895570676
$END
to here -----
Results of geometrical optimization...
HOMO (-6.78 eV):
LUMO (+0.52 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/
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 methylidenecyclopropane (メチリデンシクロプロパン) 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 -4.9606087373 4.1531884704 -0.3033779233
C 6.0 -6.2294855318 3.5472894731 -0.2496252599
C 6.0 -4.9105501053 2.8544837559 0.2361774798
H 1.0 -4.7426415994 2.7675086916 1.3004731244
H 1.0 -4.4843035313 2.0778558372 -0.3841352193
H 1.0 -6.6614798308 3.2214378303 -1.1860520269
H 1.0 -6.9196738500 3.9110207555 0.4986266309
C 6.0 -4.2758265364 5.2230472087 -0.6362417704
H 1.0 -4.7676956274 6.0888922840 -1.0660981588
H 1.0 -3.2024694924 5.2666672977 -0.4895570676
$END
to here -----
Results of geometrical optimization...
HOMO (-6.78 eV):
LUMO (+0.52 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/
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