Is the picture change automatically included in property integrals when using X2C?

Minori Abe

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Jan 28, 2026, 3:32:36 AMJan 28

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Dear DIRAC authors,

I want to calculate transition dipole moment matrix from XDIPLEN files etc, at the X2C level. Do I need to specify picture change transformation somewhere in the input or is it taken into account automatically when I specify X2C as the Hamiltonian?

Thank you very much in advance.

Best regards,

Minori Abe

Visscher, L. (Luuk)

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Jan 28, 2026, 6:03:44 AMJan 28

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Dear Minori,

This should be done automatically.

best regards,

Luuk

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Minori Abe

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Jan 28, 2026, 9:48:34 PMJan 28

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Dear Luuk,

Thank you for your clearification!

Best regards,

Minori

2026年1月28日水曜日 20:03:44 UTC+9 Lucas Visscher:

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