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Hi,
In the example https://github.com/linusjoonho/ipie/blob/main/examples/generic/04-phmsd_wicks/gen_msd.py, you use a CASSCF calculation and pick SDs with high coefficient to enlarge the trial sta…
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This pull request is being made as part of the JOSS review https://github.com/openjournals/joss-reviews/issues/4623.
This is a very nice tool, and the contribution to the community is very nice. I re…
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As we saw during our discussion about qiboteam/qibo#505, we are observing some performance issues while incorporating the multiqubit ops in qibo, particularly in comparison to qiskit. Here are some be…
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Electrostatic interactions enter DFTB/xTB Hamiltonian as charge dependent energy expression. Allows evaluation of electronic energy, which is calculated from core Hamiltonian, H0 (see #2) and charge-d…
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I'm running a DFT based QM/MM job with PBE functional. This is a newly compiled version so it may be a compile time problem. Initially I compiled with other external libraries like libint and libxsmm,…
k9cdt updated
2 years ago
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Hi Shankar,
I'm testing a calculation with the HSE06 in JDFTx, and I'm wondering about the best strategy to parallelize it. I've taken advice posted in past issues and I'm running electronic-scf t…
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When debugging `tests/li_solv` I noticed that no information about the `Environment` is printed to the stdout output file, so it is impossible to deduce that the calculation is performed in an implici…
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My system has 37 atoms per molecule and I have done the Gaussian calculations with the following root line:
**# b3lyp/6-311+g(d,p) scf=tight nosymm punch=mo iop(3/33=1) int=nobasistransform**
I …
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Dear PySCF developers and users
I find out that problems can occur when one loads a UHF molden file generated with PySCF into Multiwfn.
For example, when I load a UHF wavefunction of CN molecule w…
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This is an issue tracker for PR #36 regarding the lattice support.
- VASP patch for interactive mode
- [x] Confirm subroutine `INLATT` works (`MPI_sum_d` split on rank0 and other)
- [x] Confi…