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Questions related from Fitzerald Hujon
I have run POP=Full for printing all the molecular orbital, in the output shows the molecular orbital coefficient for both the occupied and the virtual. In my case I am dealing with the...
03 March 2018 5,467 3 View
I just want to know the bonding between the two atoms in case of metal, so first we have to consider from the occupancy to see the number of electrons and then how to correlate with the occupied...
09 September 2017 334 0 View
I have another simple question just want to know how to take out the effective bond order/wiberg bond index from the output..as i have seen so far there are three WBI values after calculating the...
06 June 2017 6,536 3 View
How to take out the bond order after calculating the NBO?? I have tried by keeping unrestricted and adding from BD and BD* from both the alpha spin and beta spin but still not matching with the...
03 March 2017 1,105 12 View
