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

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In what way does the Hartree Fock method overstabilizes the High Spin States over the LS state?

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...

03 April 2016 3,324 1 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...

02 March 2016 914 4 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.

08 September 2013 9,398 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...

07 August 2013 740 12 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.

07 August 2013 3,901 12 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

fatal error

16 June 2021 0 0 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View

Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View

Could you recommend any books about Number Theory?

Beginner level books. High level books. Analytical Number Theory. Algebraic Number Theory. Combinatorical Number Theory. Books about partitions. Books about primes.

03 March 2021 7,174 5 View

What kind of fluid could I use for a pitfall trap that also does not invalidate molecular testing?

Hi, I want to start testing pitfall trap to obtain ants samples, but I need to conduct molecular analysis on those insects. So, what kind of fluid can I use? Ethanol expires too early and I need...

03 March 2021 5,978 5 View

Francis Kirby Bokingo Burnea

Great... Thank you so much... Your answer really means a lot... I also tried the M06 which has results that is comparable to B3LYP... The metal center of the complex that I am studying is a d5 for the reduced state and d4 for the oxidized. My next step in trying to get a better result is to try removing the HF percent by employing M06-L. Your comments would really be of help to me.

Linbin Yao

Sorry but can you send me the refs studies have reported that bp86 performs better compared to b3lyp? I am recently in need of these types of refs, many thanks to you! Please send to this email: [email protected], thanks very much, wish you all the best!