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Questions related from Hans Floro Zenteno Gora
Using a VMD script written by me (MOisoall.tcl) I try to visualize the behavior of HOMO in the course of an inversion of ammonia (Fig. 1), but the VMD script does not work correctly (Fig. 2)....
12 October 2020 2,477 2 View
Hello, I am trying to calculate the AIM bond orders with Gaussian 09 with the route section: # rb3lyp/6-311g(d,p) scrf=check guess=tcheck genchk geom=allcheck aim=bondorders but the output ends...
06 April 2018 10,004 3 View
Hello, these are graphics generated with Gaussian for an already optimized molecule. Could you indicate from Figure 1, where an electrophilic attack and a nucleophilic attack are most likely?...
14 March 2018 1,106 17 View
In a conformational analysis, I have found that by varying the dihedral angle C-C=N-N (See attached picture) of a thiosemicarbazone derivative a conformer b is obtained which is more unstable than...
12 March 2018 2,479 3 View
Hi, I can not optimize a palladium (II) coordination complex in Gaussian 09W, the calculation ends with an error. Should I treat the wave function as an open shell or as a closed shell? Thank you
10 March 2018 4,077 7 View
