UT theoretical chemistry code forum

[quote="graeme"]Again, thanks for the testing. I've updated the script and it seems to work for the integration of all atoms. When you specify an atoms such as "a 2" it will analyze just that atom. Finally, the most important issue for comparing/analyzing d-band levels is to keep...

Some additional test results ... [pradeep@test]$ ../vtstscripts/dosanalyze.pl e=-10.555,2.26393294 d 1-9 Integrate from -10.555eV to 2.26393294eV. Energy 0 in file DOS9 does not match first file. [pradeep@test]$ ../vtstscripts/dosanalyze.pl e=-10.555,2.26393294 d Integrate from -10.555eV to 2.263932...

Thank you very much for the modifications to the program. It looks like the program is now running, at least it produces some numericals which are yet to be compared with the experimental/theoretical ones feasible in the literature (that is, to check the accuracy). I am posting here some of my test ...

Dear Users and developers, I am writing this email to get some help in connection with the WRONG results obtained upon compilation of the dosanalyze.pl code. I followed the following steps to get numerical estimate of the d-band centre of a molecular cluster, say, for instance, M9, where M is any me...