FCIDUMP

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Jul 2, 2024, 9:40:11 AM7/2/24

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Hello,

I thought the integrals for 4-component Hamiltonians are complex, but Dirac outputs only real integrals in FCIDUMP. Why is this so?

Best regards

Kesha

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Jul 2, 2024, 11:04:23 AM7/2/24

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On 7/2/24 15:39, Kesha Sorathia wrote:

I thought the integrals for 4-component Hamiltonians are complex, but Dirac outputs only real integrals in FCIDUMP. Why is this so?

For certain symmetries, two-electron integrals become real anyway. What is your particular system ?

All the best,

Trond

Trond Saue
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