Hi,
I found some papers used different QM methods and basis sets for geometry optimization and single point energy calculations. I wonder if it's reasonable to get single point energies in this way. Thank you in advance!
Dading Huang
Dear Dading,
Please see answers of questions posed through ResearchGate with the following links:
Is geometry optimization needed before running single point energy ...
https://www.researchgate.net/.../Is_geometry_optimization_needed...
Calculation of single point energy, and calculation of geometry ...
https://www.researchgate.net/.../calculation_of_single_point_energ...
Also see links and attached files in topics.
-Molecular Modeling Basics: A typical set of GAMESS calculations
molecularmodelingbasics.blogspot.com/.../typical-set-of-gamess-ca...
Firefly (PC GAMESS) Tutorial: Dehydration Reaction, Part 3
people.chem.ucsb.e-u/kahn/kalju/.../firefly_tutorial_A3.html-
-Questions and answers - iOpenShell
iopenshell.usc.edu/howto/faq/
-Geometry Optimization - Shodor
https://www.shodor.org/chemviz/optimization/.../background.html
Best regards
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