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Error with LR-LCC2

alex34
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5 days 23 hours ago #1535 by alex34

Error with LR-LCC2 was created by alex34

Hello, dear MRCC community!

I'm seeking an accurate adsorption spectrum for [Ru(terpyridine)2]2+ with CC2. The computation with the def2-TZVP basis ends with a fatal error in drpa (file attached). The same computation with the def2-SVP completes correctly. What is the problem? I'm not entirely familiar with LNO and redcost_exc concepts, so this computation was supposed to be a "starting point" for further variation of parameters (maybe you can also kindly advise something in this respect).

Latest MRCC of December 31, 2024; pre-compiled binaries from the site; not patched yet.

File Attachment:

File Name: log.txt
File Size:786 KB

File Attachment:

File Name: MINP.txt
File Size:4 KB

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mesterdavid
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5 days 22 hours ago #1536 by mesterdavid

Replied by mesterdavid on topic Error with LR-LCC2

Dear Alex,
Thank you for your interest and for the report. I'll look into the issue and get back to you if I find anything.
All the best,
Dávid

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alex34
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5 days 22 hours ago #1537 by alex34

Replied by alex34 on topic Error with LR-LCC2

Well, the same input with nstate=1 gives more informative error:

Code:

 Corrupted file VARS!
 Variable localex is missing!
 Please run integ first!

File Attachment:

File Name: log2.txt
File Size:60 KB

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mesterdavid
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5 days 21 hours ago #1538 by mesterdavid

Replied by mesterdavid on topic Error with LR-LCC2

nstate=1 means that ground-state calculation is requested. The fact that the program stops here is expected and is not related to the original issue.

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Error with LR-LCC2

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