Which Basis Set is suitable For Mercury-complex in DFT calculations? Please provide the answers with any journal reference.

  • $\begingroup$ What research have you done on things far? $\endgroup$ – Gerhard Jan 25 '15 at 15:28
  • $\begingroup$ you should provide 1)package you are using 2)properties of interest 3)other atoms 4) size of the complex (ideally the structure too) 5) machine you are running it on. $\endgroup$ – permeakra Jan 25 '15 at 16:34
  • $\begingroup$ Gaussian 09, optimization of mercury complex contains nearly 40 atoms..........cluster computer $\endgroup$ – Debashis Sahu Jan 25 '15 at 19:00
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    $\begingroup$ Welcome to chemistry.se! Learn more about this site, taking the tour and visiting the help center. Could you edit in an example of what you want to do. Is it a cluster of 40 Hg atoms or is it a cluster of 40 atoms containing one Hg? What are the other atoms? Does it have a charge? What DFT method would you like to do? What accuracy is necessary? $\endgroup$ – Martin - マーチン Feb 4 '15 at 5:56

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