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Forum feature request: http://forum.psicode.org/t/r2scan-3c-for-biomolecules/2066
paper: https://doi.org/10.1063/5.0040021
Will require:
- [x] new gCP code (see also #1898) (LAB edit: #2791)
- […
hokru updated
10 months ago
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On Ubuntu 22.04.3 LTS, I compile dftd4 as follows:
```bash
#https://github.com/dftd4/dftd4?tab=readme-ov-file#building-with-meson
sudo apt -y install ruby-full
proxychains-ng-socks5 sudo gem ins…
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**Qiskit version:** 0.23.3
**Qiskit Nature version:** 0.6.0
**System version:** Ubuntu 20.04.5 LTS
I'm implementing a code heavily dependent on `ElectronicStructureProblem` class created by `Psi4…
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Recently a rigid optimization has been introduced in `geometric` that may be used for calculating interaction energy curves of molecular dimers while excluding the effects of intramolecular deformatio…
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Find out what is needed for Qiskit and Peenylane to run a simple VQE
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Hello,
I'm following the tutorial on freezing the orbitals given in https://qiskit-extensions.github.io/circuit-knitting-toolbox/entanglement_forging/how-tos/freeze-orbitals.html
However, I'm ge…
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I have a small batch of molecular structures that I would like to run through the psi4 protocol here (no MD or relaxation needed), so that I can generate a new dataset in the same format as the rest o…
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Hello,
I noticed that there are about 40 dipeptides whose lowest DFT energy is outrageously lower than the energies of its other conformations, which looks too weird to be correct to me. For examp…
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We need to figure out how we're going to submit calculations for SPICE 2. For version 1 we used the https://github.com/openforcefield/qca-dataset-submission repository. It uses github automation, so…
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Dear Pyscf developers,
Is there any plan to implement a psi4 like standalone input/output command line run feature in pyscf?