Spin-orbit ECP

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7 years 4 months ago - 7 years 4 months ago #187 by leos
Spin-orbit ECP was created by leos
Dear MRCC Developers,
It is great news that now MRCC supports ECP's!

Do you plan to implement spin-orbit part of ECP to be able to perform the two-component coupled cluster calculations (with enabled spin-orbit interaction)?
At the HF or DFT level the spin-orbit ECP is available in some packages like Turbomole and NWChem. But not at the CC level.

Taking into account already implemented Dirac interface does the task reduce to the calculation of ECP spin-orbit integrals without considerable modification of the code (in the case of Abelian groups)?

Best regards,
Leonid Skripnikov.
Last edit: 7 years 4 months ago by leos.

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7 years 4 months ago #188 by kallay
Replied by kallay on topic Spin-orbit ECP
Dear Leonid,
At the moment we are not planning to implement spin-orbit ECPs, but probably later.

Best regards,
Mihaly Kallay

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