mrchem

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Option to disable rotation in initial guess

1

Added an input option to disable localization / diagonalization of the orbitals before calculating the initial guess energy.

msnik1999

Core hole calculations with MOM / IMOM

5

Adding functionality for modifying the orbital occupancies to allow core hole calculations, e.g. for XPS core binding energy calculations. @lratcliff Also adding MOM/IMOM methods to assist these calculations.

msnik1999

PBC

2

Hi guys, Is there a version of the code that can deal with periodic boundary conditions? I would be very interested in it even if there is a version that...

sanshar

When running a DFT calculation with a missing } following the DFT block, MRChem runs without giving an error message, but leads to wrong results (presumably due to ignoring the...

lratcliff

Render programmers' manual in docs

2

Add the programmers' manual back to the toctree, so that it's rendered and published.

robertodr

Adding functionality for modifying the orbital occupancies to allow core hole calculations, e.g. for XPS core binding energy calculations

lratcliff

Molecules in high pressure environments

1

- [x] Confinement potential class - [x] Incorporate cavity function - [ ] Test for atoms - [ ] there seems to be problems with convergence

hugoastrom

Numerical problems with relativistic zora calculations

7

Hi I recently noticed, that I am not able to converge zora calculations with tight precisions. The problem is the following: consider the input file ``` world_prec = 1.0e-6 world_unit...

moritzgubler

Libxc interface?

1

Hi, referring to [J. Chem. Phys. 154, 214302 (2021)](https://doi.org/10.1063/5.0046023) > we later realized that the BP86 versions in ORCA and MRChem are not identical, implying that a comparison of GTO...

susilehtola

Running solvent in MPI doesn't change the update, and cant converge

2

While running calculations for #458 I found out that in both the master version of the code and in the newer version from #458 running Solvent in MPI does not...

Gabrielgerez