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Re^2: Spin-free Exact Two-component Theory in Firefly

Alex Granovsky

Dear ganymede,
Dear Wenli


there are currently no plans to develop X2C as a part of Firefly.


We would be interested in interfacing your code if possible.  

Kind regards,
Alex Granovsky

On Mon Nov 17 '14 11:04pm, Wenli Zou wrote

>If nobody is developing X2C in Firefly, I'd like to do this interesting job.

>In the past 4 years, my colleagues and I have developed the first and second derivatives of NESC (not the one in GAMESS and NWChem), which is closely related (or equivalent) to X2C. For example, see J. Chem. Theory Comput. 8, 2617 (2012).

>After May 31 2015 I'll have a new position to develop relativistic methods. Howerver, to avoid legal problems, the new program has to be started from scratch. If my time is enough, the energy and gradient will be available at the end of 2015. Hope this is not too late.

>Best regards,
>On Mon Nov 17 '14 11:06am, ganymede wrote
>>Hi Firefly Developers:

>>Is there any plan or possibility to implement Spin-free exact two-component theory in its one-electron variant (SFX2C-1e) method, it offers accurate and efficient (essentially as efficient as the non-relativistic case) treatments of scalar-relativistic effects by a simple modification of the one-electron Hamiltonian matrix elements, and thus is highly recommended for scalar-relativistic calculations & also can count spin-orbit effects efficiently by perturbation.

>>See Lan Cheng & Jürgen Gauss's recent published paper in JCP

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