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input to work with dolo routine #1

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AndyDanian opened this issue Dec 26, 2023 · 0 comments

AndyDanian commented Dec 26, 2023 •

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I want to use the Dolo routine. I read the manual (dolo_emploi), then I made one file with the name DOLOIN and in this file I write:

O_C2H1 C2 1S(2) 2P(1) : H1 1S(1) (1,1)

Moreover, I understand that is necessary Molca's output files as SCRORB. I don't have the Molca's license, but I work with OpenMolcas.

What other inputs and steps are necessaries to use dolo routine, can you share me a detail tutorial?

I am working with the molecule C2H2. I share you the DOLOIN and SCFORB files.
c2h2.zip

Thanks

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