Actually I try perfom calculation of TS and IRC for a E/Z isomerization of a system of Natoms=27
Dear Gustavo
what link is written in the output?. You should provide more information such as command line, the order of atoms in reactant and product,which should be same, and etc.
Best wishes,
Sirous
Dear Sirous,
First, thank you for you´re answer I am very grateful. You need the input and output files for most complete information about problem? I don´t have notion about how looks both files in programation language because I use the graphic interphase for perform these calculation (I´am beginner and autodidactic).
Please see the attached information
Thanks again
Best regards,
Gustavo
Dear Gustavo
I am editing your TS input. Could you please the configuration of computer you are using?
Best wishes,
Sirous
Dear, Mr. Sirous
Is a VirtualMachine for Windows XP-64bits. This VM have 1,3 GB of RAM memory avaliable.
Thansk!!
Dear Gustave,
Please find the TS corrected file. I assumed you can allocate 4000mb and 4 cpus for you calculation. I will take care of IRC file later. Maybe before me someone corrects it.
Sirous,
I have no words to thank his infinite kindness. Thank you very much for your help.
Best regards!
Dear Gustavo,
I hope it works. You should put proper mem and npros as well as correct directory for chk. Th gaussian command line has this structure:
# method/basis set keyword---> what you want to be calculated
Best wishes,
Sirous
Dear, Sirous
I can't run the calculation yet because my PC don't have sufficient memory for perform that I hope have access to a more powerfull computer soon. Really thanks for the help!
Best regards, happy 2015!
Dear Gustavo,
You can change the mem and nproc to whatever you want regarding your PC config.
Best wishes,
SIrous
Sirous, casually check this parameter in GaussView calculation setup tool and it´s running now.
Thanks a lot, again!
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