HF g-tensor calculations

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ejberquist
Posts: 12
Joined: 26 Feb 2014, 22:05
First name(s): Eric
Last name(s): Berquist
Affiliation: University of Pittsburgh
Country: United States

HF g-tensor calculations

Post by ejberquist » 02 Sep 2014, 17:04

I'm trying to compare electronic g-tensor results between the latest versions of ORCA and DALTON, and the results are off by quite a bit. I don't know if it's due to the use of a UHF wavefunction rather than the ROHF linear response formulation, maybe someone can take a look at the output and see if anything went wrong. The energy difference is ~2.7 kcal/mol between UHF and ROHF.

Code: Select all

g-tensor principal values
  ORCA (gauge origin: center of electronic charge): 2.0015208 2.8235228 2.8235976
           DALTON (gauge origin: Cartesian origin): 2.000729  3.106652  3.106130
DALTON (gauge origin: center of electronic charge): 2.001006  3.180790  3.180647
This seems like too large an error. Ultimately, I'm my goal is to compare CCSD g-tensor results between ORCA and DALTON, but first I need to confirm that my Hartree-Fock results are correct.
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orca.uhf.cation.out
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olav
Posts: 143
Joined: 28 Aug 2013, 06:20
First name(s): Olav
Last name(s): Vahtras

Re: HF g-tensor calculations

Post by olav » 08 Sep 2014, 12:49

Dear Ejberquist,
Thank you for your observations. This is to inform you that the results you provided will be analyzed. I also need to tell you that if your purpose it to calculate g-tensors with coupled cluster, there is currently no such implementation in Dalton so you had better stick with Orca.

Regards,
Olav

sonco
Posts: 87
Joined: 06 Sep 2013, 13:49
First name(s): Sonia
Last name(s): Coriani
Affiliation: DTU Chemistry
Country: Denmark

g-tensor (and rot g) calculations / MCSCF

Post by sonco » 04 Mar 2016, 19:28

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

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