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Questions related from Francis Kirby Bokingo Burnea
i am using DFT in the optimization. The system is a transition metal complex. calculations use G09.
19 August 2016 496 9 View
after trying to obtain a minimum structure of a complex with several explicit water molecules, the solvent tends to react with the complex's ligand. Is there a way to avoid this during...
29 March 2016 185 3 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...
25 March 2016 6,937 3 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.
12 September 2013 7,637 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...
14 August 2013 9,200 11 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...
05 August 2013 2,069 2 View
I wanted to determine this correction because I will be calculating adiabatic ionization energy of a transition metal complex.
05 August 2013 2,311 11 View
