HF g-tensor calculations

Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)

Post Reply
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.
(89.23 KiB) Downloaded 259 times
(42.47 KiB) Downloaded 250 times

Posts: 145
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.


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

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?

Post Reply

Who is online

Users browsing this forum: No registered users and 14 guests