dirac-users

Dear Dirac users I wanted to perform calculations for systems in "unusual" excited states.

Thank you very much. I guess it could be -0.01 for the reverse field direction along the x-axis field

Hello Hans, Thank you very much. I tried with only KRMCOLD, but the program gave me a weird error (

Dear Dirac experts, I am calculating KRMCSCF for NU+ ion, which ground state shall be Omega = 4. I

The DFCOEF file has been replaced by a hdf5 file, see Dirac home page. Hans Jørgen. Fra: <dirac-

Hi Stefan, No worries and thank you for the reply. This is very helpful and certainly explains my

Dear Mohamed, This likely has to do with the symmetry-breaking that occurs in the calculations with

Hi, I am sorry to bother the Dirac experts again, but I am getting stuck with the above error in all

The 5p orbital energies have different energies, because in restricted open-shell Hartree-Fock the

No problem ! Sent from my iPad On 1 Aug 2024, at 21:04, 'Peterson, Kirk' via dirac-users <

Dear Dirac expert, I would like to know how to deal with the program error when using FSCC

On 7/2/24 15:39, Kesha Sorathia wrote: I thought the integrals for 4-component Hamiltonians are

I also need help with another calculation which fails with a MEMCHK ERROR (output attached). Thanks

Dear Yanzhao, Please check the outpout carefully before calling in for help. You find: * Warning:

Hi, Please have a look at the RELCCSD input options, and in particular for eom-ea, here https://

sorry, I just realized I was wrong, please ignore my questions. The test has no problem. The values

Comment lines are ignored, also for the two title lines. Therefore, your lines 5 and 6 becomes the

The error message ends with : ld: symbol(s) not found for architecture x86_64 clang: error: linker

Dear all, please find enclosed an advertisement for a PhD position in beautiful Finland. The position

Dear Mohamed, a little epilogue: By specifying zero electrons, you remove the two-electron part of

Dear Dirac Experts, I would like to ask another question about the new progress of FSCC code. Is it

Dear Dirac experts, I'm trying to perform MCSCF + KRCI calculation with Davidson corrections.

Dear Prof. Gomes, In our case, the definition of OMP is not necessary and sometimes leads to faster.

Dear Luuk, Yes, these types of things are often a necessary byproduct of making big improvements.

Dear Mohamed, The orbital energies printed in RELCCSD are the diagonal elements of a Fock matrix

Dear Juan, This is likely due to the quaternion algebra that is used. In general MO coefficient

Dear DIRAC users, We are happy to announce the release of DIRAC24, the latest version of the DIRAC

Dear Dirac experts, I'm facing again a problem similar to the one I pointed out in this regard. I

Dear Dirac users, I have a question that I hope you can help me with. I'm a bit confused about

Dear Prof. Trond, Thank you for your reply. Regards, Renu On Wednesday, January 3, 2024 at 2:50:01 PM