Re: [cclib-devel] Getting Turbomole onto trunk

[Adam T. <a-t...@st...>]

Hi Jonas,

GaussSum and QMForge are complimentary. I started QMForge (then  
PyMOlyze) before Noel contact me about working on a common parsing  
library (ie. cclib), so it does things that I need on a pretty regular  
basis. These include:

1) Population analyses (Mulliken, C-squared) on user-defined fragments
2) Simple cartesian editor to align structures after a geometry  
optimization
3) Fragment analyses similar to ADF (not all spin configs are supported)

I mainly use GaussSum for the following:

1) Monitor SCF and Geometry convergences (when molden is misbehaving)
2) Simulating spectra from TD-DFT (UV/Vis) or Frequency calculations  
(IR/Raman)

Hope that answers your questions,

Adam


On Aug 29, 2009, at 6:26 PM, Jonas Baltrusaitis wrote:

> Just out of curiosity, what;s the difference between QMForge and  
> Gaussum? Is there any?
>
> Jonas
>
>
>
>
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