Comments (2)
It looks like they updated the AngularGrid keyword in ORCA 5 to use numbers instead of LebedevX. They also clarified the formula for the number of radial points in the manual. I though the formula in the ORCA 4 manual used the natural log, but it actually uses log10. IntAcc should be much higher across the board. I've fixed these issues.
ORCA can't quite have angular grids as dense as superfinegrid. Gaussian uses a Lebedev-974 grid for superfine, but ORCA's densest Lebedev grid only has 770 points. Of course, both programs prune the grids. There's other reasons why Gaussian and ORCA grids aren't the same aside from pruning, though. I chose 17 for IntAcc as a middle ground for the radial component of superfinegrid.
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Related Issues (19)
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