NOCI with DIRECT integrals not working #139

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fsmoncadaa opened this issue Apr 2, 2025 · 0 comments

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fsmoncadaa commented Apr 2, 2025 •

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This input ends with segfault. With integralStorage="MEMORY" runs fine

GEOMETRY
E-(H) CC-PVTZ 0.00 0.00 0.00 translationCenter=1 multiplicity=2
H_1 1S 0.00 0.00 0.00 translationCenter=1
END GEOMETRY

TASKS
method = "UHF"
nonOrthogonalConfigurationInteraction=.T.
END TASKS

CONTROL
integralStorage="DIRECT"
translationScanGrid=1 1 40
translationStep=0.02
onlyFirstNOCIelements=.T.
readCoefficients=.F.
END CONTROL

fsmoncadaa self-assigned this

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