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**Bug Description**
I noticed a discrepancy in the density cube files generated either directly with GFN2-xTB or with Multiwfn from the xtb-created `molden.input` file. Visual difference:
**T…
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Hi
Thanks for developing and maintaining this nice code. I really enjoy using it. I don't know if this is the right place to ask, if not, please let me know.
Is there an easy way to convert the …
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**Is your feature request related to a problem? Please describe.**
Currently Broombridge schema only support the restricted wave function reference, which limits its application to closed-shell molec…
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As I'm starting to play with local-basis DFT codes (e.g. OpenMX, Siesta, ORCA, Gaussian, etc.), it's become clear that along with pseudopotentials, one has to manage basis sets in a very similar way.
…
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Currently the SAD guess is read from 2 files:
- The basis set file in DALTON format (I believe) in `O.bas`
- The atomic density in `O.dens`
The two can be unified into a single JSON file `O.json` t…
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Let say the structure is
site / element
1 / A
2 / A
3 / B
4 / B
5 / C
6 / C
Could I extract figure and data as divided two parts: sum(A.1,B.3,C.5) & sum(A.2,B.4,C.6) on the command line? O…
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Energy starts diverging after long runs (or large number of walkers) with unexplicable behavior.
This is the test case from Ken Jordan.
https://anl.box.com/s/64if0d8tuwonibaifbzgjgcpnrudq2un
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## Rough idea
The current schema does not yet have standardized method for specifying a Gaussian (or Slater) AO basis *that was used in a calculation* for a given molecule. **Just to be clear:** I'…
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**Describe the bug**
I am trying to compute the 1-RDM of a H2 molecule under STO-3G basis from VMC runs, by setting the Hamiltonian block in the input file as the following. The vmc run ends successf…
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Are meta-GGA functionals from LibXC compatible with SOC calculations in JDFTx?