QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: marmotte on December 18, 2013, 09:33

Title: formation energy and atomization energy
Post by: marmotte on December 18, 2013, 09:33

Dear ATK,

Could we use the script developed few years ago in : http://quantumwise.com/forum/index.php?topic=22.0#.UrFVqPvlOTA in order to calculate the formation energies for bulk cases or molecules ? Thank you

Title: Re: formation energy and atomization energy
Post by: Anders Blom on January 27, 2014, 00:01

I missed this post, sorry about that. That old script doesn't run in the newer ATK versions but it's quite easy (for us) to modify it. I'll have a look.

Title: Re: formation energy and atomization energy
Post by: marmotte on January 27, 2014, 13:05

Thanks Anders !

Title: Re: formation energy and atomization energy
Post by: Anders Blom on January 29, 2014, 00:33

I made some updates to the scripts. For H2 we don't get quite as nice result as with the old code, but then again H2 is tricky (we use a slightly different basis set now; I can probably get it to give nice values by using HGH Tier 4 basis set or something, in case it's important to someone). For CH4 I get almost the same as before, so I attach that example.