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new rwfnestimate #89
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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
…________________________________
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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Dear Per I'm glad to receive your reply! That helps me a lot. With best regards, Yenoch |
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Hello everyone,
I install the latest grasp . I see 'rwfnestimate' add a new choice.
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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