Orca import troubles

[Shorku]

Hi,
I'm trying to import some ORCA calculation results, but keep getting

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??? Attempted to access hfkeep(9); index out of bounds because
numel(hfkeep)=8.

Error in ==>
D:\work\easyspin-5.0.3\easyspin\orca2easyspin.p>orca2easyspin at 206

.prop is from orca 3.0.3, do not work both with doublets and triplets, command to import is for example

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Sys = orca2easyspin('Cluster_g_N07D.prop'); 

am I doing something wrong?

[Stefan Stoll]

This looks like a bug. Please post your .prop file and your ORCA input.

[Stefan Stoll]

We just released ES 5.0.4. Try it with this version, the bug might be fixed.

[Shorku]

Thanks, 5.0.4 seems to work fine.
Small tip: it imports D tensor as is, in cm^-1, while for simulation it should be in MHz, no problems with conversion, but might be a bit confusing.

[Stefan Stoll]

That's another bug. Thanks for reporting. You can download ES 5.0.5, where the bug is fixed.

[Shorku]

Thanks a lot, this new feature with importing calculation results is a great deal!

[Shorku]

Hi,

I was trying to import results of calculation with several nuclei using orca2easyspin, but keep getting equal Aframe for all nuclei, that is not correct, is it a bug?
easyspin version 5.0.14

With best regards,
Oleg

[Stefan Stoll]

Oleg, please post the ORCA input and output files and the associated .prop file so we can have a look what is going on.

[Shorku]

Hi,

I made a simple test calculation with ORCA 3.0.3 and attached results. Import with orca2easyspin gives AFrame

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-0,662542598650786	0,342303276412723	0,437403931852169
-0,662542598650786	0,342303276412723	0,437403931852169
-0,662542598650786	0,342303276412723	0,437403931852169
-0,662542598650786	0,342303276412723	0,437403931852169
-0,662542598650786	0,342303276412723	0,437403931852169
-0,662542598650786	0,342303276412723	0,437403931852169
-0,662542598650786	0,342303276412723	0,437403931852169

[Stefan Stoll]

This is indeed a bug, thanks for reporting! It is fixed in version 5.0.15, which just posted on the website.