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5 votes

Reintegrate calculation results from ORCA using finer grid?

We have discussed the reproducibility of DFT calculations recently in J. Chem. Phys. 159, 114116 (2023). The calculations in J. Am. Chem. Soc. 145, 9273–9284 (2023) were carried out with the B3LYP ...
Susi Lehtola's user avatar
1 vote
Accepted

Correct expressions for one-center Gaussian radial two-electron integrals

Upon further examination, although the recursion relation used to evaluate the $E$ functions given in the paper are wrong, it turns out that the equation in terms of the binomial coefficients is ...
Susi Lehtola's user avatar
6 votes
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Reintegrate calculation results from ORCA using finer grid?

The standard solution is to run a new ORCA calculation with a larger grid, and read your current wavefunction (from the GBW files that you got) as initial guess: ...
wzkchem5's user avatar
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