Francis Kirby Bokingo Burnea

7 Questions 10 Answers 0 Followers

Questions related from Francis Kirby Bokingo Burnea

What are possible solutions when the during geometry optimization the energy oscillates as shown in attachment?

i am using DFT in the optimization. The system is a transition metal complex. calculations use G09.

19 August 2016 498 9 View

How to avoid water molecule from reacting with solute during optimization?

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 187 3 View

Optimization of TM complex with explicit water molecules. What are the usual necessary controls in the input file for g09?

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 6,938 3 View

What could be the best implicit solvation method to use in calculation solvation free energy of TM complexes in GAMESS-US?

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 7,639 2 View

Any thoughts about the accuracy of Gaussian Composite methods (G1,G2,G3,G4) when applied to calculation of ionization potential of TM complexes?

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 9,202 11 View

What are possible reasons why bp86 functional performs poorly in the calculation of adiabatic ionization energy for transition metal?

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 2,071 2 View

How to calculate spin-orbit correction using quantum chemistry packages?

I wanted to determine this correction because I will be calculating adiabatic ionization energy of a transition metal complex.

05 August 2013 2,313 11 View