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  • Output of a Diffractometer - Chemistry Stack Exchange
    The crystal on the pin (or the loop) of the goniometer head, the diffraction experiment is the gradual movement around multiple axes (or circles) to access a reasonably large portion of the reciprocal space around the crystal One of the more frequent setups is a 4-circle diffractometer (credit UPenn) With the crystal symbolized by the cube in the center you have circles $\phi$, $\omega$, $2
  • Can we run PBEh-3c in Gaussian? - Chemistry Stack Exchange
    Can someone help with with setting up a calculation to run the new composite scheme PBEh-3c in Gaussian? The code has been implemented in Turbomole and ORCA and it's pretty easy to run it there
  • Convergence issue in Gaussian - Chemistry Stack Exchange
    Just few suggestions for finding a stationary point You can add some additional angular flexibility into the basis by changing it to, say, 6-31G(2df,p) or even switch to more modern Ahlrichs' def2 bases (Def2SVP to start from) Besides, you'd better use UltraFine integration grid and tight optimization criteria and do geometry optimization and frequency calculation in a single run: Opt=Tight
  • nmr spectroscopy - Qualitative explanation of how COSY works . . .
    2D experiments are measured much in the same way, except instead of running the pulse sequence once, we run it multiple times, changing some variable and collecting all of the data into one set which will later become the 2D spectrum [*] The standard COSY experiment is one of the simplest 2D experiments to understand
  • nmr spectroscopy - Chemistry Stack Exchange
    This is the basis of (for example) the $\ce {D2O}$ shake test, and is also the reason why peptide protein NMR is commonly run using $90\%~\ce {H2O} 10\%~\ce {D2O}$ as a solvent (or else the NH peaks would be unobservable) What causes them to disappear from the spectrum?
  • analytical chemistry - How does the Rf value change when changing the . . .
    As, mentioned by Jan Increasing the polarity of solvent will result in increase in Rf value as the compound in even for polar or nonpolar compound, this is the rule of thumb in most cases, may be except do exist i don't know about it But for my experience in the laboratory polarity result increase in Rf value
  • Transiesta Electrode Run - Chemistry Stack Exchange
    I am using a (1,1,1) gold electrode for electron transport experiments using Transiesta I have never used it before I am wondering if when I do the electrode run, do I build a system where it is
  • How to construct a QST2 input file for Gaussian16 for multiple . . .
    TL;DR: QST2 will not work For QST2 calculations you need one reactant structure and one product structure, the program will then attempt a transition state guess The essential point is, that the supplied structures have to have identical ordering (in Cartesian coordinates), or identical z-matrices, although I am not sure that this works For more on how to run these types of calculations
  • computational chemistry - When using Gaussian to calculate NMR, whats . . .
    When using Gaussian to calculate NMR, what's the default solvent and frequency? Ask Question Asked 11 years, 8 months ago Modified 5 years, 3 months ago Viewed 10k times





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