My system contains more than two radicals and I want to calculate all possible magnetic exchange coupling constants. I am using g09 for optimization. Orca 3.0.1 is intended to be used for single point and broken symmetry calculations since it has the feature of "Flipspin". Will this approach be giving desirable and satisfactory results?
Danylo Zherebetskyy
Since functional, basis set implementation and, simply, coding can be different from computational package to computational package, you better reoptimize the system. Nevertheless, both geometries should be close to each other. However, especially in case of magnetic superexchange where the coupling constants can be as small as few cm(-1), the reoptimization can be critical.
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