My boss just told me a few days ago he may not be able to make it to a workshop in Bucharest, which is actually more of a bilateral conference between Romania and South Korea. So it seems I’m due up for making a presentation for this meeting on next Wednesday (that is the day after tomorrow!). The down side? I’m not available tomorrow (Sep. 15th) because I’m going to Bucharest to attend an Independence Day celebration thrown by the Mexican Embassy. Anyway, I had a layout of a presentation about the research on calixarenes I’ve done all year long., so I’m just filling in the slides with relevant data and some info about our facilities, as a way to also make some advertisement of our very own Babes-Bolyai University.
This talk will let me assess how much progress have we made so far and how much work do we still have to perform. Once again, quoting prof. Raymundo Cea-Olivares: Projects aren’t finished, they are dropped! It’s already the middle of September so it’s about time to wrap it up so we may have some published papers by the end of the year. In the mean time, I better hurry up so I can celebrate Mexico’s independence 199th anniversary without any worries or due work.
I am gayathri research scholar in the field of vibrational spectroscopy. From your website I studied a lot (ie NBO,PES). While processing potential energy surface scan from Gaussian09 package it takes more time, so that due to power failure the process failed. How I can restart the process. I hope your favorable reply will help a lot for my research.
Sorry for the lateness of my response.
Restarting a job is very easy. You have to generate a new input file (lets call it continuingcalc.gjf) and type the name of the .chk file from the interrupted calculation (lets call it, interruptedcalc.chk) and ask to retrieve the info from it
# (the keywords of your calculation, whatever you want to calculate) geom=check guess=check
This should be the input of continuingcalc.gjf and now you can submit it. Be sure to include the %NoSave line as well as the charge and multiplicity line. those keywords with =check will retrieve the wavefunction and the geometry from the specified checkpoint file.
Hope this helps! Thanks for reading
Again gayathri, Now i am clear about restarting process while using
gaussian09, Thank you sir.
I read your post regularly nice blog.i got more ideas about PES and NBO
Orbital visulization. I tried number of times to visulize the NBO Plot i
workout the way as mention in the old blogs .But i can’t get the NBO Orbital visulization by using Gaussian09 or 03 and molkel also. Please kindly instruct me for the same