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Integrals in CFOUR for big basis sets #7

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ndattani opened this issue Apr 27, 2019 · 2 comments
Open

Integrals in CFOUR for big basis sets #7

ndattani opened this issue Apr 27, 2019 · 2 comments

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@ndattani
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ndattani commented Apr 27, 2019

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.

@ndattani

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@ndattani
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H2O_8z.txt and H2O_9z.txt have "Label LABBASIS not found on unit 10."

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