13
votes
Accepted
Is there any definitive evidence that implicit solvation methods are more accurate than explicit solvation methods for free energy calculations?
In principle, you would expect the exact opposite (i.e. explicit better than implicit) simply because an explicit model more closely matches the reality of molecules interacting with other molecules ...
- 15.2k
10
votes
Accepted
How to map the electrostatic potential from GAUSSIAN, on a solvent accessible surface?
The Jmol software is able to plot different surfaces.
In the example below, the system is a Mobius strip and the ESP was calculated using MOPAC but as Jmol is full compatible with Gaussian outputs, I ...
- 22.3k
10
votes
Is there any definitive evidence that implicit solvation methods are more accurate than explicit solvation methods for free energy calculations?
From what I have read, the performance of implicit models depends on a combination of the method used (Poisson-Boltzmann vs. Generalized-Born vs. another analytical method); and the size, shape, and ...
- 985
8
votes
Is there any definitive evidence that implicit solvation methods are more accurate than explicit solvation methods for free energy calculations?
Highly depends on what your system of interest is.
(i) For molecular and ionic systems, check papers by Chris Cramer and Donald Truhlar.
(ii) Another paper of interest for heterogeneous catalysis ...
- 1,247
5
votes
Avoiding charge-migration in electronic structure calculations with solvent-like environments
I have some limited experience with implicit solvents and attempting to polarize the system. I would suggest that if you cannot afford to model the real solvation environment, try using a shell of ...
- 10.8k
5
votes
Generalized Born implicit solvent models and pairwise descreening
This would seem to result in a very large relative error in calculated GB radius. How is this approximation okay?
The systematic error is corrected in an average way by the scale parameters on page ...
- 101
5
votes
Accepted
Non-equilibrium CPCM for Orca Absorption Spectra
ORCA by default uses non-equilibrium solvation for single-point TDDFT calculations, and equilibrium solvation when the TDDFT gradient is requested (e.g. when doing excited state geometry optimization, ...
- 9,076
4
votes
Accepted
What is the artifact of the Pt valence density referred to in example04 of the Environ module?
I saw your post on the google group. I guess you haven’t gotten a response there yet. So the problem stems from the fact that pseudopotentials don’t have core electrons. If you were to compute the ...
- 721
3
votes
Accepted
Two-stage unbinding & binding energies with DFT
As per request from some interested readers, I'm leaving a summary of what we ended up concluding and publishing.
In our study, "A0" is the cluster of Zr and O atoms in the metal-organic ...
- 271
3
votes
Avoiding charge-migration in electronic structure calculations with solvent-like environments
I am not too experienced on this topic, so take my answer with a grain of salt.
PCM (Polarizable Continuum Model) deals with solvation effects by assuming that the effect of solvent molecules ...
- 6,516
3
votes
Successfully running parallel gas phase calculation on AMD cloud instance but implicit solvent fails (Local Intel workstation successfully runs both)
Turns out the issue is that Fortran is required to run solvent-based calculations in parallel. My cloud instances did not have it installed. Problem was solved after installing Fortran. Answer was ...
- 131
1
vote
Accepted
Gaussian Inv3 Error
As suggested I changed the command line in
# opt=modredundant freq m062x/6-31g(d) scrf=(smd,solvent=n-Hexane,iterative)
geom=connectivity
And thanks to the ...
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