John Mullenix

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Questions related from John Mullenix

Computational chemistry: How does one read this form of basis set nomenclature?

Hello. I am accessing this paper: http://pubs.rsc.org/en/content/articlepdf/2005/cp/b508541a wherein I see notation such as: Rb, Sr, Cs Ba: (8s8p5d)/[7s5p3d] I believe this is related to Dunning...

08 August 2016 8,948 1 View

Gaussian: What is the most effective way to use stable = opt for correcting instabilities in a wavefunction?

Hi, I am examining a ~70 atom Nickel(III) complex with doublet low spin and quintet high spin using ub3lyp method. I have been examining the %HF exchange at different values for both low/high spin...

04 April 2016 5,456 4 View