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Questions related from Skyler Saleebyan
I'm trying to do a large scale search to try and determine all experimentally observed crystal structures that have occurred in ternary phase diagrams from combinations of one of each HCP, BCC,...
04 April 2015 8,609 7 View
I'm not 100% sure about the convention that computational chemists use in regards to publications and new basis sets. I was wondering if there were papers published with regards to each quantum...
09 September 2014 319 2 View
I've been trying to read through the molpro website and their relevant material for (what i at least think is) intrinsic reaction coordinate calculations but for some reason nothing I read there...
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I wanted to look at the analytical solutions to some quantum mechanical systems and follow along with the math step by step. I was able to find (at least I think), just that for the H2+ ion, but...
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I have been performing numerous gs/ts optimizations on an ensemble of small (n=15 +/- 5) compounds, and I was interested in trying to map out all the possible conformations of the ground state one...
09 September 2014 2,928 4 View
I am trying to perform a transition state optimization on the attached sn2 reaction and everything I've spit back out is very ugly (output had multiple bond triads, large migration of F and Cl to...
06 June 2014 5,910 4 View
I have ensembles of simulations I am running with long walltimes that seem to still need more time (steps) to converge, and as a result terminate with Error termination request processed by link...
05 May 2014 1,103 12 View
