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Orca import troubles
Posted: Tue Aug 11, 2015 9:31 am
by Shorku
Hi,
I'm trying to import some ORCA calculation results, but keep getting
Code: Select all
??? 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?
Re: Orca import troubles
Posted: Tue Aug 11, 2015 5:12 pm
by Stefan Stoll
This looks like a bug. Please post your .prop file and your ORCA input.
Re: Orca import troubles
Posted: Tue Aug 11, 2015 9:09 pm
by Stefan Stoll
We just released ES 5.0.4. Try it with this version, the bug might be fixed.
Re: Orca import troubles
Posted: Wed Aug 12, 2015 3:51 am
by 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.
Re: Orca import troubles
Posted: Wed Aug 12, 2015 10:49 am
by Stefan Stoll
That's another bug. Thanks for reporting. You can download ES 5.0.5, where the bug is fixed.
Re: Orca import troubles
Posted: Wed Aug 12, 2015 11:45 am
by Shorku
Thanks a lot, this new feature with importing calculation results is a great deal!
Re: Orca import troubles
Posted: Tue Nov 10, 2015 7:31 am
by 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
Re: Orca import troubles
Posted: Tue Nov 10, 2015 8:36 am
by 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.
Re: Orca import troubles
Posted: Wed Nov 11, 2015 5:45 am
by Shorku
Hi,
I made a simple test calculation with ORCA 3.0.3 and attached results. Import with orca2easyspin gives AFrame
Code: Select all
-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
Re: Orca import troubles
Posted: Wed Nov 11, 2015 9:48 pm
by Stefan Stoll
This is indeed a bug, thanks for reporting! It is fixed in version 5.0.15, which just posted on the website.