new rwfnestimate

[YenochQin]

Hello everyone,

I install the latest grasp . I see 'rwfnestimate' add a new choice.

 Read subshell radial wavefunctions. Choose one below
     1 -- GRASP92 File
     2 -- Thomas-Fermi
     3 -- Screened Hydrogenic
     4 -- Screened Hydrogenic [custom Z]

I want to ask what does the fourth choice mean? Can you offer me the related formula or literature?

Thanks

Have a nice day!

Yenoch

[tspejo]

Dear Yenoc

The fourth choice allows you to increase the effective nuclear charge for the screened hydrogenic functions. Increase the effective nuclear charge until the generated orbitals overlap the region in space where you believe your correlation orbitals should be placed. In some cases, the initial estimates from 2 or 3 give estimates that are too far out and this may potentially lead to convergence problems. If you have a case where the run for your correlation orbitals do not converge, consider using option 4 and make sure that you choose the effective charge large enough.

Good luck Per

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From: YenochQin @.> Sent: Monday, October 31, 2022 3:35 AM To: compas/grasp @.> Cc: Subscribed @.***> Subject: [compas/grasp] new rwfnestimate (Issue #89)

Hello everyone,

I install the latest grasp . I see 'rwfnestimate' add a new choice.

Read subshell radial wavefunctions. Choose one below 1 -- GRASP92 File 2 -- Thomas-Fermi 3 -- Screened Hydrogenic 4 -- Screened Hydrogenic [custom Z]

I want to ask what does the fourth choice mean? Can you offer me the related formula or literature?

Thanks

Have a nice day!

Yenoch

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[YenochQin]

Dear Per

I'm glad to receive your reply! That helps me a lot.

With best regards,

Yenoch