Dear Edoapra
The inputs modified by your proposal do make NWCHEM6.6 converge for the quartet Sc problem
...
MICROCYCLE DIIS UPDATE: 66 11
67 0.0000068048084 -0.0642225070901 0.1 0.1 0.0,
and at least converge for doublet Sc
...
MICROCYCLE DIIS UPDATE: 385 11
386 0.0000084592507 -0.0624645967774 0.4 0.4 0.2
and quartet Mn
...MICROCYCLE DIIS UPDATE: 33 11
34 0.0000085281859 -0.1366924253622 0.4 0.4 0.2,
both of the latter two are arbitrarily chosen by me.
The basis set used here is the same as the original input by the author of the topic,
i.e.,aug-cc-pvdz, different from the one stated at the beginning by himself.
By the way, could you pleas help me with the link problem of the candidate release of NWCHEM6.8 without the reinstallation of GCC?
Thanks a lot!
Very Best Regards!
Sorry! I just see your suggestion for my problem.
I'll try it tomorow.
Thanks a lot again!
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