実験で撮影したビデオから画像を切り取り、時系列で並べてみた。これはいい。
☆Done
TDDFT計算14ジョブ解析、論文・予稿作成、実験手伝い、その他雑務。
☆レガシーメディア
信越化学、Ｄｙ半減の希土類磁石量産ライン導入（化学工業日報）
http://www.chemicaldaily.co.jp/news/201010/13/01401_2125.html
ＴＯＴＯ、水道水由来電解水の殺菌効果を確認（化学工業日報）
http://www.chemicaldaily.co.jp/news/201010/13/01601_2123.html
国際先端技術研、人工水晶利用で太陽電池を開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0620101013hhai.html
慶大、指で３Ｄの触覚を再現するシステム開発（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0720101013eaaf.html
☆Weblog
ハンガリーのアルミナ工場から赤泥流出、ドナウ川に流入（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2010/10/post-ff38.html
第1001回 米国不動産差押凍結問題 民主党無策政権400日予約開始（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/61901416.html
☆論文・総説
Synthesis of π-Conjugated Polymer Possessing Mercapto-Substituted 1,3-Butadiene-1,4-diyl Units by Reaction of Regioregular Organometallic Polymer Having Titanacyclopentadiene Moieties in the Main Chain
http://onlinelibrary.wiley.com/doi/10.1002/macp.201000385/abstract
↑冨田先生
Application of sonochemistry in the isomerization of carbon-carbon double bonds
http://onlinelibrary.wiley.com/doi/10.1002/pola.24301/abstract
2010/10/13
[GAMESS] cyclohexanone (シクロヘキサノン)
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 cyclohexanone (シクロヘキサノン) 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=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 -1.5801041072 3.5140783376 0.2331322859
C 6.0 -1.6869725853 2.0132679482 -0.0239398509
C 6.0 -0.4747928200 1.2777764596 0.5413964319
C 6.0 -0.3038269337 4.0987921270 -0.3556581435
H 1.0 -2.4501946642 4.0257843903 -0.1921153329
H 1.0 -1.5986715076 3.6946866763 1.3159860734
C 6.0 0.8292715195 1.8081557606 -0.0375974098
C 6.0 0.9077401602 3.3129854332 0.0943375925
H 1.0 0.9121921322 1.5579789180 -1.1014013010
H 1.0 1.6780543960 1.3578333945 0.4864655160
H 1.0 -0.1928930549 5.1405487906 -0.0388710202
H 1.0 -0.3343911521 4.0753389576 -1.4508844514
O 8.0 1.9523452019 3.8750351161 0.4214276649
H 1.0 -1.7651762728 1.8259901535 -1.1026001299
H 1.0 -2.6010957858 1.6250208548 0.4378696792
H 1.0 -0.4626062013 1.3926285224 1.6332406354
H 1.0 -0.5613358949 0.2059551670 0.3328358385
$END
to here -----
Results of geometrical optimization...
HOMO-1 (-8.73 eV):
HOMO (-6.29 eV):
LUMO (-0.25 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/
[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 cyclohexanone (シクロヘキサノン) 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=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 -1.5801041072 3.5140783376 0.2331322859
C 6.0 -1.6869725853 2.0132679482 -0.0239398509
C 6.0 -0.4747928200 1.2777764596 0.5413964319
C 6.0 -0.3038269337 4.0987921270 -0.3556581435
H 1.0 -2.4501946642 4.0257843903 -0.1921153329
H 1.0 -1.5986715076 3.6946866763 1.3159860734
C 6.0 0.8292715195 1.8081557606 -0.0375974098
C 6.0 0.9077401602 3.3129854332 0.0943375925
H 1.0 0.9121921322 1.5579789180 -1.1014013010
H 1.0 1.6780543960 1.3578333945 0.4864655160
H 1.0 -0.1928930549 5.1405487906 -0.0388710202
H 1.0 -0.3343911521 4.0753389576 -1.4508844514
O 8.0 1.9523452019 3.8750351161 0.4214276649
H 1.0 -1.7651762728 1.8259901535 -1.1026001299
H 1.0 -2.6010957858 1.6250208548 0.4378696792
H 1.0 -0.4626062013 1.3926285224 1.6332406354
H 1.0 -0.5613358949 0.2059551670 0.3328358385
$END
to here -----
Results of geometrical optimization...
HOMO-1 (-8.73 eV):
HOMO (-6.29 eV):
LUMO (-0.25 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/
2010/10/12
第62回 ブラックチューズデー
私には全く運のない火曜日というものがる。ブラックチューズデー。
今日は大丈夫だった。先週は危なかった。さて来週は…？
☆Done
TDDFT計算24ジョブ投入・18ジョブ解析、論文作成、ゼミ（抄録会）、その他雑務。
☆レガシーメディア
三洋化成、高純度ＥＤＬＣ用電解液を大型事業に育成（化学工業日報）
http://www.chemicaldaily.co.jp/news/201010/12/01601_2121.html
ＡＤＥＫＡ、セリウムレスのエッチング液を量産（化学工業日報）
http://www.chemicaldaily.co.jp/news/201010/12/04601_2131.html
栗田工業、廃液抑制の有価物回収装置（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0520101011caao.html
☆Weblog
第1000回 世界の問題（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/61893274.html
中国で大規模なレアアース資源を発見（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2010/10/post-c4e8.html
☆論文・総説
Tuning the Intramolecular Charge Transfer Emission from Deep Blue to Green in Ambipolar Systems Based on Dibenzothiophene S,S-Dioxide by Manipulation of Conjugation and Strength of the Electron Donor Unit
http://pubs.acs.org/doi/abs/10.1021/jo100898a
Electronic Influences on Metallophilic Interactions in [Pt(tpy)X][Au(C6F5)2] Double Salts
http://pubs.acs.org/doi/abs/10.1021/ic1008208
Highly Fluorescent Platinum(II) Organometallic Complexes of Perylene and Perylene Monoimide, with Pt σ-Bonded Directly to the Perylene Core
http://pubs.acs.org/doi/abs/10.1021/ic1003319
Synthesis and Molecular Structure of Symmetrical 1,8-Diarylnaphthalenes
http://onlinelibrary.wiley.com/doi/10.1002/ejoc.201000685/abstract
今日は大丈夫だった。先週は危なかった。さて来週は…？
☆Done
TDDFT計算24ジョブ投入・18ジョブ解析、論文作成、ゼミ（抄録会）、その他雑務。
☆レガシーメディア
三洋化成、高純度ＥＤＬＣ用電解液を大型事業に育成（化学工業日報）
http://www.chemicaldaily.co.jp/news/201010/12/01601_2121.html
ＡＤＥＫＡ、セリウムレスのエッチング液を量産（化学工業日報）
http://www.chemicaldaily.co.jp/news/201010/12/04601_2131.html
栗田工業、廃液抑制の有価物回収装置（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0520101011caao.html
☆Weblog
第1000回 世界の問題（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/61893274.html
中国で大規模なレアアース資源を発見（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2010/10/post-c4e8.html
☆論文・総説
Tuning the Intramolecular Charge Transfer Emission from Deep Blue to Green in Ambipolar Systems Based on Dibenzothiophene S,S-Dioxide by Manipulation of Conjugation and Strength of the Electron Donor Unit
http://pubs.acs.org/doi/abs/10.1021/jo100898a
Electronic Influences on Metallophilic Interactions in [Pt(tpy)X][Au(C6F5)2] Double Salts
http://pubs.acs.org/doi/abs/10.1021/ic1008208
Highly Fluorescent Platinum(II) Organometallic Complexes of Perylene and Perylene Monoimide, with Pt σ-Bonded Directly to the Perylene Core
http://pubs.acs.org/doi/abs/10.1021/ic1003319
Synthesis and Molecular Structure of Symmetrical 1,8-Diarylnaphthalenes
http://onlinelibrary.wiley.com/doi/10.1002/ejoc.201000685/abstract
[GAMESS] 2-butne (2-ブチン)
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 2-butne (2-ブチン) 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 1.9196099154 2.4476106065 -0.4477166396
C 6.0 0.7312878248 2.2994800358 -0.3582524499
C 6.0 3.3729570333 2.6315902646 -0.5608456634
H 1.0 -0.3232033003 2.1678698050 -0.2787147147
H 1.0 3.6143561866 3.6996530703 -0.5359744052
H 1.0 3.7213956450 2.2440298377 -1.5248502131
C 6.0 4.1080101232 1.9214616362 0.5632974816
H 1.0 3.8010339642 2.3067078884 1.5419856434
H 1.0 5.1882957511 2.0685320628 0.4636921473
H 1.0 3.9081863515 0.8448279360 0.5491000097
$END
to here -----
Results of geometrical optimization...
two HOMOs (-6.45 eV):
two LUMOs (-1.93 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/
[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 2-butne (2-ブチン) 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 1.9196099154 2.4476106065 -0.4477166396
C 6.0 0.7312878248 2.2994800358 -0.3582524499
C 6.0 3.3729570333 2.6315902646 -0.5608456634
H 1.0 -0.3232033003 2.1678698050 -0.2787147147
H 1.0 3.6143561866 3.6996530703 -0.5359744052
H 1.0 3.7213956450 2.2440298377 -1.5248502131
C 6.0 4.1080101232 1.9214616362 0.5632974816
H 1.0 3.8010339642 2.3067078884 1.5419856434
H 1.0 5.1882957511 2.0685320628 0.4636921473
H 1.0 3.9081863515 0.8448279360 0.5491000097
$END
to here -----
Results of geometrical optimization...
two HOMOs (-6.45 eV):
two LUMOs (-1.93 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/
2010/10/11
第61回 98冊を自炊
連休は自炊に集中。本98冊をPDF化しました。本棚とクローゼットがスッキリし、部屋には切り刻まれた本の山。
☆レガシーメディア
日本発の技術が世界標準−ＩＥＥＥ、高速電力通信規格を最終承認（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0320101011bjae.html
栗田工業、廃液抑制の有価物回収装置（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0520101011caao.html
ニュース拡大鏡／政府、「補正」で緊急対策（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1520101011abaa.htmlhttp://www.nikkan.co.jp/news/nkx1520101011abaa.html
☆Weblog
第999回 IMFC 高まる中国への圧力（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/61883905.html
BASF、スチレン系ポリマー事業を別会社Styrolutionに移管（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2010/10/basfstyrolution.html
☆論文・総説
Synthesis of Aryl Ketones by Palladium(II)-Catalyzed Decarboxylative Addition of Benzoic Acids to Nitriles
http://onlinelibrary.wiley.com/doi/10.1002/anie.201003009/abstract
Acceleration of the Substitution of Silanes with Grignard Reagents by Using either LiCl or YCl3/MeLi
http://onlinelibrary.wiley.com/doi/10.1002/anie.201003174/abstract
☆レガシーメディア
日本発の技術が世界標準−ＩＥＥＥ、高速電力通信規格を最終承認（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0320101011bjae.html
栗田工業、廃液抑制の有価物回収装置（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx0520101011caao.html
ニュース拡大鏡／政府、「補正」で緊急対策（日刊工業新聞）
http://www.nikkan.co.jp/news/nkx1520101011abaa.htmlhttp://www.nikkan.co.jp/news/nkx1520101011abaa.html
☆Weblog
第999回 IMFC 高まる中国への圧力（代表戸締役 ◆jJEom8Ii3Eの妄言）
http://blogs.yahoo.co.jp/daitojimari/61883905.html
BASF、スチレン系ポリマー事業を別会社Styrolutionに移管（化学業界の話題）
http://knak.cocolog-nifty.com/blog/2010/10/basfstyrolution.html
☆論文・総説
Synthesis of Aryl Ketones by Palladium(II)-Catalyzed Decarboxylative Addition of Benzoic Acids to Nitriles
http://onlinelibrary.wiley.com/doi/10.1002/anie.201003009/abstract
Acceleration of the Substitution of Silanes with Grignard Reagents by Using either LiCl or YCl3/MeLi
http://onlinelibrary.wiley.com/doi/10.1002/anie.201003174/abstract
[GAMESS] 1,3,5-hexatriyne (1,3,5-ヘキサトリイン)
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 1,3,5-hexatriyne (1,3,5-ヘキサトリイン) 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 2.9875210090 2.2125564768 -0.3236494815
C 6.0 1.7953451262 2.0752020830 -0.3215676004
C 6.0 0.2719397023 1.9044754815 -0.3180645723
C 6.0 -0.9208136560 1.7737526030 -0.3148032185
C 6.0 4.5080737957 2.3925203773 -0.3254644798
H 1.0 -1.9785030367 1.6592722603 -0.3116578414
C 6.0 5.6995894535 2.5364894953 -0.3263680213
H 1.0 6.7577127050 2.6657898315 -0.3269155008
$END
to here -----
Results of geometrical optimization...
two HOMOs (-6.59 eV):
two LUMOs (-1.44 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/
[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 1,3,5-hexatriyne (1,3,5-ヘキサトリイン) 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 2.9875210090 2.2125564768 -0.3236494815
C 6.0 1.7953451262 2.0752020830 -0.3215676004
C 6.0 0.2719397023 1.9044754815 -0.3180645723
C 6.0 -0.9208136560 1.7737526030 -0.3148032185
C 6.0 4.5080737957 2.3925203773 -0.3254644798
H 1.0 -1.9785030367 1.6592722603 -0.3116578414
C 6.0 5.6995894535 2.5364894953 -0.3263680213
H 1.0 6.7577127050 2.6657898315 -0.3269155008
$END
to here -----
Results of geometrical optimization...
two HOMOs (-6.59 eV):
two LUMOs (-1.44 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/
2010/10/10
[GAMESS] cyclooctanone (シクロオクタノン)
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 cyclooctanone (シクロオクタノン) 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=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 -1.6994597663 3.9108617047 0.1892898080
C 6.0 -2.4491805820 2.7036832715 -0.3763178501
C 6.0 -2.2432968897 1.3907958294 0.3814760051
H 1.0 -2.2475979979 2.5783672679 -1.4461635728
H 1.0 -3.5190623753 2.9426823730 -0.3001550066
C 6.0 -1.0994493430 0.5060773871 -0.1167851662
H 1.0 -3.1639140556 0.8076015284 0.2373680902
H 1.0 -2.1687219274 1.5629713312 1.4609751464
C 6.0 0.2613578292 0.7652640238 0.5305917461
H 1.0 -1.0274869527 0.5344703465 -1.2099883835
H 1.0 -1.3705114851 -0.5279294084 0.1378309134
C 6.0 -0.2844037760 4.0684362422 -0.3428812157
H 1.0 -2.2576674727 4.8080694498 -0.1082291644
H 1.0 -1.7105749422 3.8896080288 1.2854388871
C 6.0 1.0604343092 1.8780724236 -0.1278962421
H 1.0 0.1447620082 0.9423872199 1.6063127818
H 1.0 0.8481910007 -0.1570830864 0.4307215757
C 6.0 0.6992685028 3.2300891535 0.4324619669
H 1.0 0.9543828397 1.8743094295 -1.2172426730
H 1.0 2.1287533217 1.7320237200 0.0756042524
H 1.0 0.0355029523 5.1118545304 -0.2290172442
H 1.0 -0.2176533051 3.8444056511 -1.4121653014
O 8.0 1.1505212918 3.6134420962 1.5127533896
$END
to here -----
Results of geometrical optimization...
HOMO-1 (-6.29 eV):
HOMO (-0.38 eV):
LUMO (-8.16 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/
[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 cyclooctanone (シクロオクタノン) 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=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 -1.6994597663 3.9108617047 0.1892898080
C 6.0 -2.4491805820 2.7036832715 -0.3763178501
C 6.0 -2.2432968897 1.3907958294 0.3814760051
H 1.0 -2.2475979979 2.5783672679 -1.4461635728
H 1.0 -3.5190623753 2.9426823730 -0.3001550066
C 6.0 -1.0994493430 0.5060773871 -0.1167851662
H 1.0 -3.1639140556 0.8076015284 0.2373680902
H 1.0 -2.1687219274 1.5629713312 1.4609751464
C 6.0 0.2613578292 0.7652640238 0.5305917461
H 1.0 -1.0274869527 0.5344703465 -1.2099883835
H 1.0 -1.3705114851 -0.5279294084 0.1378309134
C 6.0 -0.2844037760 4.0684362422 -0.3428812157
H 1.0 -2.2576674727 4.8080694498 -0.1082291644
H 1.0 -1.7105749422 3.8896080288 1.2854388871
C 6.0 1.0604343092 1.8780724236 -0.1278962421
H 1.0 0.1447620082 0.9423872199 1.6063127818
H 1.0 0.8481910007 -0.1570830864 0.4307215757
C 6.0 0.6992685028 3.2300891535 0.4324619669
H 1.0 0.9543828397 1.8743094295 -1.2172426730
H 1.0 2.1287533217 1.7320237200 0.0756042524
H 1.0 0.0355029523 5.1118545304 -0.2290172442
H 1.0 -0.2176533051 3.8444056511 -1.4121653014
O 8.0 1.1505212918 3.6134420962 1.5127533896
$END
to here -----
Results of geometrical optimization...
HOMO-1 (-6.29 eV):
HOMO (-0.38 eV):
LUMO (-8.16 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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