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7:31 PM
2
Q: How to address the errors on Automated Topology Builder?

Kavya MrudulaI was trying to get the charges and the topology file for this molecule (C28H58O7S8). But I get the following error despite using the right number of hydrogens. Error: Semi-empirical geometry optimisation failed. The most likely cause is that either: (1) the geometry was inappropriate; (2) the n...

 
 
2 hours later…
9:08 PM
5
Q: How to calculate and plot localised orbitals with xTB?

Martin - マーチンThe question is similar to How to calculate/plot molecular orbitals with XTB? Hence we can produce molden files from xTB calculations, which include the molecular orbitals. How do I proceed to get localised orbitals and how would I then plot these? I am considering this as more of a visual aid th...

 

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