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C+ ion with aug-cc-pCV7Z (569 basis functions in the AO basis, 635,896,153 2e- integrals). The ROHF energy from MOLCAS is: -37.688648232
CFOUR starts off the SCF in good shape but on iteration 2 goes wild:
1 -35.490624888965577 0.7490943534D+00 current occupation vector 2 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 2 139.181689642605505 0.6172272826D+03 current occupation vector 2 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 3 102.445762256905468 0.4732463139D+03
9999 iterations later it hasn't recovered, so I'm guessing there is something wrong with the integrals.
The text was updated successfully, but these errors were encountered:
H2O_8z.txt and H2O_9z.txt have "Label LABBASIS not found on unit 10."
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C+ ion with aug-cc-pCV7Z (569 basis functions in the AO basis, 635,896,153 2e- integrals). The ROHF energy from MOLCAS is: -37.688648232
CFOUR starts off the SCF in good shape but on iteration 2 goes wild:
9999 iterations later it hasn't recovered, so I'm guessing there is something wrong with the integrals.
The text was updated successfully, but these errors were encountered: