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Questions related from Francis Kirby Bokingo Burnea
another concern is that in B3LYP, increasing the %HF, a difference in spin distribution was found... So the problem now is that in this method, we can make some arbitrary increase/decrease to this...
04 April 2016 3,364 1 View
I am trying to optimize a transition metal complex with a few (3-4) solvent (H2O) molecules around it. What are the usual input control that will not give me a RMS Displacement of ~ 0.00000. My...
03 March 2016 956 4 View
I already have done calculations using the default PCM method in gamess and I am trying to look at how the values change when using other methods that are proven to have better results.
09 September 2013 9,433 2 View
I'm thinking of using high level ab initio methods in calculating the ionization energy of first row transition metal complex. I am also concerned by the possible computational resources that...
08 August 2013 776 12 View
The calculation was carried out at bp86/cc-pVTZ//bp86/6-31g(d). From my readings some studies have reported that bp86 performs better compared to b3lyp but my results showed that bp86 is inferior...
08 August 2013 6,150 2 View
I wanted to determine this correction because I will be calculating adiabatic ionization energy of a transition metal complex.
08 August 2013 3,940 12 View