Geometry Optimization for radicals
Clicked A Few Times
11:51:16 AM PDT - Thu, Jun 18th 2015
How do i optimize the structure which is charge neutral but is in a radical form. I am trying to opimise the structure using DFT but m getting error related to convergence saying the energy is not converging.

How do i try to optimize these structures? I want to do partial charge calculations once I have optimized structure.

Thanks,

Aniruddha

Clicked A Few Times
12:06:31 PM PDT - Thu, Jun 18th 2015
NWChem requires a spin multiplicity statement, e.g., 

SCF ; DOUBLET ; ROHF ; END
More details here:
http://nwchemgit.github.io/index.php/Hartree-Fock_OR_Self-Consistent_Field_Theory

DFT and others also permit a multiplicity statement, so SCF isn't the only way to do it.

-drh

Clicked A Few Times
12:13:59 PM PDT - Thu, Jun 18th 2015
Thanx a lot, I will try it out.

Clicked A Few Times
4:32:11 PM PDT - Tue, Sep 29th 2015
Plane wave calculation
Hello everyone,

  I need some help in running a plane wave DFT simulation. My molecule had lead and tin atoms. My question is how to start a GGA simulation and how to include the valence electrons of these atoms in my input script. Are the valence electrons included by default if my input script has them or I have to provide something additional in my input script.


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