TURBOMOLE Users Forum
Welcome, Guest. Please login or register.
June 20, 2013, 04:46:01 AM

Login with username, password and session length
Search:     Advanced search
2219 Posts in 791 Topics by 574 Members
Latest Member: tentscher
* Home Help Search Login Register
+  TURBOMOLE Users Forum
|-+  TURBOMOLE Modules
| |-+  Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools
| | |-+  Analytical expression of molecular orbitals
« previous next »
Pages: [1] Print
Author Topic: Analytical expression of molecular orbitals  (Read 632 times)
Konstantin
Newbie
*
Posts: 1


« on: May 02, 2012, 09:44:58 AM »

Hello,

I would like to get an analytical expression for the Kohn-Sham orbitals. I know that the mo coefficients can be found in the mos (or alpha beta) files. But to get an analytical expression I need the basis functions. I am also aware of the function infsao to "get" the basis functions. But here arises my question: how do I get an explicit form of the basis functions? What does for example 1 px mean? Does it mean x^1*y^0*z^0*exp(-alpha*r^2)? What is the underlying construction rule? And what does for example  f3b = (yyy-3xxy)/sqrt(24)  mean? I know it should be some transformation rule from spherical to cartesian GTOs, but I do not get it.

Thanks for your help in advance,
Konstantin.
Logged
Pages: [1] Print 
« previous next »
Jump to:  

Powered by MySQL Powered by PHP Powered by SMF 1.1.9 | SMF © 2006-2009, Simple Machines LLC Valid XHTML 1.0! Valid CSS!