Using Jamberoo
Use Jamberoo & Create Gaussian input
- Molecular editors -->Jamberoo
- Click Add fragment icon.
- In 'Add Fragment' select Ring Fragments --> Cyclopentane
Image I - Jamberoo 'Add Fragment' with Cyclopentane. - In Jamberoo main window click on the black background, then close the Add fragment window.
- In 'Add Fragment' select Simple Fragments --> Nitro Group
                                                                                                                          Image II - Jamberoo 'Add Fragment' with Nitro Group. - In main Jamberoo window click on a H (cyan color)
- Both molecules will be displayed linked together.
Image III - Gaussian Input Creation - File → SEAGrid Export → Gaussian                                                                                                                                                                                                                                                                       Image IV - Gaussian Input Export
- Opens Gaussian 09 Input GUI. Say OK to the WARNING sign.
- Methods → DFT → Common Hybrid Functionals → B3LYP. Select R - Restricted Closed - shell
- Select - Basis Sets → Frequently-used basis sets → 6-31G. Say 'Yes' to Add Polarization d and/Or Diffuse Function.
- In 6-31G options set, Sets of d functions on Heavy atoms and Sets of p functions on H atoms to 1.
- Select 6-31+G in Diffuse functions.
Select Job-types → Commonly-used job Types → OptFreq
Select Keywords → Common Keywords → Pop. In Pop options select 'Minimal' and say done.
Select Keywords → Other Keywords and select GFInput, GFPrint and IOp options. In IOp options give Overlay - 6, options - 7, Value - 3.Â
In Route section → choose use P
%nproc = 28 %mem (In MB) = 3000
Give checkpoint file a name: nitrocycp.chk
Job Title & Description:Â Nitrocycp RB3LYP/6-31+G(d,p) Pop=(Minimal) GFInput GFPrint Iop(6/7=3) Opt Freq
Charge =0 multiplicity = 1
Image V - Gaussian Input Before ExportDone and export
Opens a create experiment window. In this change the experiment name (if you want to), Select the resource, queue and give 100 minute wall time.                                              Â
Image VI - Create Gaussian ExperimentRun it on bridges.psc.edu with RM queue.
View Gaussian Output in Jamberoo
- Once the experiment is COMPLETED, from Expriment Summary page download the file to your local machine and open Jamberoo editor.
- Navigate File → Open As → Gaussian → Gaussian G03 output
- Select the file from your local machine.
- Select the second option and OK.
Image I - Select the output to visualize - Next window select OK.                                                                                                                                                Â
Image I - Selecting properties to show - In 'Vibration Control' select a frequnecy and select 'Animate Vibrations' in order to visualize the output.
Image II - Selecting a vibration frequency to visualize the output