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Carsten could provide datasets which have DOIs in it and these should be available also in the LDM instance.
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**Describe the bug**
xtb single point energy output from orca different from direct xtb calculation
**To Reproduce**
I installed xtb version 6.4.1 (downloaded the zip) using meson on the univ…
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When I localize occupied molecular orbitals with the IBOs procedure, I get good localized orbitals. But when I do the same with virtual MOs, the results are bad, compared to other localization methods…
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## Description of bug / unexpected behavior
trying to set up logging in a config file fails
## Expected behavior
logs written to a file
## How to reproduce the issue
Code for reproduci…
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**Describe the bug**
I used to use xtb 6.2.1 and is interested in switching to 6.3.3.
I used to run `xtb orc_job_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace orc_job --input orc_job_XTB.input`, which w…
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It looks like I was late to comment on #616 so I figured I'd open a new issue to say that I disagree with the "operators"/"representations" dichotomy. At the very least, the naming is quite confusing,…
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@danielhfriese has written a nice documentation regarding the core part of OpenRSP. I am not sure if it is updated and ready to put on the website and be public.
Therefore, could you guys please ha…
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dplot_input.F:
78 if (.not. rtdb_cget(rtdb, 'task:theory', 1, theory))
79 $ call errquit('dplot_inp: theory not specified',555,
80 & INPUT_ERR)
81 if (.not. rtdb…
houzf updated
4 years ago
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Running under Win7, the following file taken as input crashes OpenBabel-2.3.2\obgui.exe:
*******************************************************************************
** Site#: 87 …
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I noted that a similar question has been asked by others before, but there is no good answer found yet:
I have been doing a comparison on the performances and resource demands of CCSD various softw…