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Questions related from Jason Potticary
I'm trying to optimise an organic crystal using CRYSTAL17 (PBE0) but am only getting one optimisation step completing before the calculation errors-out with a "forrtl: severe (174): SIGSEGV,...
11 December 2020 2,177 0 View
I need to measure the pressure change in a sealed tube based on tiny amounts of evolved gas in a reaction...very small amounts. The vessel will start at ambient but should increase ever so...
18 January 2019 5,549 0 View
I must start by qualifying this question with: I am not a synthetic chemist, more of a materials chemist. I am interested in studying a compound that is not much researched, which makes it...
23 August 2017 1,120 2 View
I would like to calculate the anisotropic susceptibility of certain molecules, that is, I would like to know how the magnetic susceptibility of the molecule changes as a function of orientation...
09 May 2017 962 4 View
I have about 400 .cif files that I'm trying to turn into .str for use in other programs. The issue is that none of them have Wyckoff positions, making automatic conversion impossible. I'd really...
15 April 2017 3,467 2 View
I've been doing some multi-phase Rietveld analysis of powder xray data using MAUD and have come across a system that has mostly needles propagated along the b-axis. There is clearly some preferred...
29 July 2016 2,240 4 View
I have run a sample at various temperatures with out removing / rotating the sample or changing the diffractometer, it was locked in the machine the whole time. There are definitely diffrences in...
29 March 2015 2,664 11 View
