《计算化学》课程教学资源（书籍文献）Gaussian View使用 How to use G03

How to use G03 User name P Double click the "CYGWin"icon on desktop, and key in Yusr/X11R6/bin/startxwin.bat .It will open aX-term window then key in ssh-Y-I tigp01 pcfc2.sinica.edu.tw ·Key in passwd"obc&789 ·Key in“gv&'to open Gauss View password

How to use G03 • Double click the “CYGWin” icon on desktop, and key in /usr/X11R6/bin/startxwin.bat • It will open a X-term window, then key in ssh –Y –l tigp01 pcfc2.sinica.edu.tw • Key in passwd “obc&789” • Key in “gv &” to open GaussView User name IP password

Some Useful Website Technical Support Information http://www.gaussian.com/tech_top_level.htm

Some Useful Website Technical Support Information http://www.gaussian.com/tech_top_level.htm

Pull-down menu options: 1)File: GaussYiew 3.09 可冈 Eile Edit view Calculate Results Windows Help 有W Create MolGroup cN7启马山X Open... Ctr Add to MolGroup 日s3we Ctri+S benzene 昌nt CtreP Save Image.. Preferences... Becent Files Exit Create MolGroup (Ctrl+N)

Pull-down menu options: 1) File:

2)Edit: GaussYiew 3.09 可☒ File Edit view Calculate Results Windows Help 今o Ctrl-Z 洲*相7启■已的目DX Ctrl+V 围子用 中 ot Ctrl+X benzene copy Ctrl+C Easte 象。 Delete Ctrl+Del A Atom List.. RBedundant Coord Editor oeon Etor 多Select Layer Point Group... PBC... 多0 产mmet女r2 Riebond Cean

2) Edit:

3)View: GaussYiew 3.09 可8 Eile Edit View Calculate Results Windows Help Cedd View 月绿洲米自7启品马的目×D6X心 日寻用 Curre Builder benzene 出ydrogens Dummies Labels Symbols Bonds Synchronize Cartesian Axes y目Displ6 Format. 4)Calculate: GanssYiew 3.09 回☒ Eile Edit Vew Calculate Results Windows Help COR装uin Ctrl+G 州*7启日昌目3DX今= ARP网Currento… Ctrl+J 家多目子由 Current Fragment: benzene

3) View: 4) Calculate:

5)Results: GaussYiew 3.09 回 Eile Edit Miew Calculate Results Windows Help 如On多30日 Summary. H*目智7启日马蹈8以山X今口空 ARP多◇ Charges... 子用可 Surface9... Current Fragment: Vbrations. benzene NMR Scan IRC Trajectory. Optimization. 动ew Be. 6)Windows: GaussView 3.09 回☒ Eile Edit view Calculate Results Windows Help C可邦多9周=片 Molecule Groups 日马好目D角X分。◇空 ARP多◇多圃习 Restore All Close Current Fragment: 0o30 benzene 白Ereviou →et 子Cascade 丑e 因G1:M1W-ew

5) Results: 6) Windows:

7)Help: GAusYiew3丽 回 Ele Ecit Vew Cauate B珍ut的达r为wg上rp 工O}州日淘=点P于？Gwp 马的3X山X今- AR多◆89以曰 地out GaussView. Current Fragment: benzone GaunView Bely 回× 会Hme GausMew Hep Contenta introduction Introduction 白-Findng the Help You Nee0 白一Ga4Mew8uc5 亨一恤rking with Molecules interfare designed to help you Advanced Buking Features prepare input for submission to Setting up and Rurning Gaussian Jobs Specia Consicerations for Verious Gsussian Job Types ae hicaly the output that Gu80f008s.Gu5V形w特 not ntecrated with the bout rather is a front-endiback-end procesaor to ald in the use of three man benefits to users. Frat,through ita advanced owsyou to rapiyetchneven very large molecues,then rotate, translale and zoom n on these operations.It can aso import standard molecue file formats auch aPDB

7) Help:

Step1 Coarse Optimization Open new file→File→New>Create MolGroup Kas7i证w3.0四 回回☒ Calculate Results Windows Help 有New Create MolGroup Ch自73温已略目D6X今°=目ARY◇3 Open. Ctrl+O Add to MolGroup 日sae Ctrl+s 昌Emt Clrl+P 的Save Image. 行Preferences. Recent Files Exit Create MolGroup (Ctr+N) G1:MI:Y1-New 回▣☒ Modify Dihedral Select Atom 1

Step1 : Coarse Optimization Open new file → File → New → Create MolGroup

Create Molecule CN-PPV Double Click at Ring Fragment- Select Benzene->Click at new window 口8 Ee Eat yiew Calcuale Besults Windows Hep 回)1为=4单州*17合温3超少×今=AR◇8 x由 Curent Fragment benzene 国回XB81wL8ew 口回☒ Bulld Select Placement c8- trans- Decalin Decalin

Create Molecule : CN-PPV Double Click at Ring Fragment → Select Benzene →Click at new window

Create Molecule CN-PPV Double Click at R-Group Fragment- Select vinyl->Click at H atom 话GamsaView39 固回☒ Eile Edit view Calculate Besults Windows Help 如C细)为=4￥州*智7启日的X山X今◇学ARP◇8 中以有宁田 Current Fragment: vinyl Seleet R-Group Fragment 周▣X G1:M1:Y1-New 百回☒ CH- CH= CH e 0 -NO OH OMS OTS H一C=0 Build Select Placement

Create Molecule : CN-PPV Double Click at R-Group Fragment → Select vinyl →Click at H atom