g-tensor (and rot g) calculations / MCSCF

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sonco
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g-tensor (and rot g) calculations / MCSCF

Post by sonco » 04 Mar 2016, 19:36

(I am posting this again as it got the wrong Subject in my previous post)

Dear all,

I have been trying to run calculations of g tensors and rotational g tensors for the molecules SO and O2 (both triplet).
I followed from the O2 case in the test suite (rsp_g_cas) and modified it to adapt to the SO case.
As soon as I select a CAS space that is larger that just the two singly occupied orbitals and the 2 electrons of the test case,
the calculation of the g-tensor dies with this error message [For oxygen I am using some of the space in Spectrochimica Acta Part A 60 (2004) 1027–1041]

======
MCSCF energy : -472.412649324136510
-- inactive part : -479.475346009513146
-- active part : -38.670527769761811
-- nuclear repulsion : 45.733224455138426
NOT ENOUGH SPACE IN DETINF
NEEDED AND AVAILABLE 56 3

--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Fri Mar 4 18:51:03 2016
Host name : s11n01.grendel.cscaa.dk

Reason: Insufficient memory in DETINF
========
the remarkable point is that the "available space" is always 3, even though I allocate more memory, and independent of the molecule.

The rot-g also dies with
===
At line 41 of file /Users/soniac/Codes/RELEASE2015/dalton/DALTON/rsp/rspcr5.F (unit = 18, file = 'RSPVEC')
Fortran runtime error: End of file
====
yet, Dalton has been used before to compute rot-g of oxygen in Spectrochimica Acta Part A 60 (2004) 1027–1041.


Can anyone assist me on this?
Thanks
Sonia
sonco

kennethruud
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Re: g-tensor (and rot g) calculations / MCSCF

Post by kennethruud » 05 Mar 2016, 09:36

Could you possibly provide your input and output files? Makes it easier to potentially to do test calculations......


Kenneth

sonco
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Re: g-tensor (and rot g) calculations / MCSCF

Post by sonco » 06 Mar 2016, 20:37

The oxygen files are now attached as tar file. I followed the example in the rsp_g_cas and used the CAS1 space
of Spectrochimica Acta Part A 60 (2004) 1027–1041.
Thanks
Sonia
Attachments
o2test.tar.gz
(33 KiB) Downloaded 214 times

olav
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Re: g-tensor (and rot g) calculations / MCSCF

Post by olav » 07 Mar 2016, 14:00

Hi Sonia,
For the g-tensor error I just committed a fix to the Dalton2016 branch. There was indeed a work address bug.

Regards,
Olav

sonco
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Re: g-tensor (and rot g) calculations / MCSCF

Post by sonco » 08 Mar 2016, 09:05

Thanks Olav.
Did you have a chance to check the problem with the rotational g as well? The input files are in the tar ball.
Sonia

olav
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Re: g-tensor (and rot g) calculations / MCSCF

Post by olav » 08 Mar 2016, 18:52

That is not my code at all so I would be as lost as you...

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