Author Topic: Are two-component RIMP2-RICC2 calculations possible ?  (Read 570 times)

vvallet

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Are two-component RIMP2-RICC2 calculations possible ?
« on: October 05, 2021, 04:21:21 PM »
Is it currently possible to perform two-component RICC2 calculations ? I have seen that 2c auxiliary basis sets exist for RI-J and RI-JK for example def2-TZVP-2c, what about the auxiliary correlation basis sets? Shall one use the "standard" ones ?
Thanks for your tips

Arnim

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Re: Are two-component RIMP2-RICC2 calculations possible ?
« Reply #1 on: March 03, 2022, 12:19:39 PM »
Yes, two-component RICC2 calculations are available.
The standard cbas should be sufficient. When in doubt, try first the de2-TZVP and then def2-QZVP and check, whether there is an effect.

Cheers,
Arnim