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

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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

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

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...

07 August 2013 6,116 2 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

Resistor definition in Piezoelectric bimorph with ANSYS workbench

Hello, good day! I am trying to simulate similar bimorph piezoelectric harvester with below commands. However, the output power doesn't change with resistor value. Please help to find the reason. ET,10,CIRCU94,0 !SET UP RESISTOR R,1,100000 !RESISTANCE VALUE TYPE,10 !SET ELEMENT TYPE E,1,2 !CREATE RESISTOR BETWEEN NODES 1 AND 2 Thanks in advance Regards,

02 March 2021 0 0 View

Hari S Muddana

COSMO-RS and SMD solvation models are generally better at obtaining experimental hydration free energies of small molecules. Note that these solvation models have empirical parameters, and are parameterized using small molecules (dG_sol > -15 kcal/mol). You should expect 5-10% error in any of the implicit solvation models.