In reaction kinetic calculation, the transition structure is necessary to calculate the kinetic rate constant. In Gaussian calculation, it is known by the existence of single negative value of frequency. So, it could be TS of rotation, conformation, addition, insersion, and so on. Using Molden software, you can nicely see what happen to the molecule in the negative frequency. I browsed one of the mailing list, and I got a nice explanation about the scientific term of negative frequency written by Christopher Crammer: Read the rest of this entry »
Indexing the pdf file
July 8, 2007 at 2:26 am (Uncategorized)
Trouble with many pdf file that you have collected? These proposed softwares could be help you to manage numerous pdf file especially collected papers. Read the rest of this entry »
Gaussian error messages
July 8, 2007 at 1:55 am (Gaussian)
Here, I will put continuously the error messages of Gaussian program and its solution. I collect all these from the internet, mailing list, and also my experiences when I use Gaussian. Read the rest of this entry »
Again with IUPAC name
July 8, 2007 at 1:28 am (General chemistry)
In one of quite crowded mailing list of computational chemistry related subject, one of the topics talked about the software to give a name to the specific molecule following IUPAC rules. It is important since when you find a molecule and you want to publish it, you have to put a correct name written in your manuscript. Here, taken from all the replies of the question, I put all those possible softwares that you can use. Interesting since I never know it before: Read the rest of this entry »
