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Describe the bug rodft second derivatives are computed numerically. Instead, they should be computed analytically.
To Reproduce
geometry he 0 0 0.9498 he 0 0 -0.9498 end basis * library 6-31g end dft rodft mult 3 end task dft freq
The text was updated successfully, but these errors were encountered:
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Describe the bug
rodft second derivatives are computed numerically.
Instead, they should be computed analytically.
To Reproduce
The text was updated successfully, but these errors were encountered: