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### Discussed in https://github.com/molmod/psiflow/discussions/26
Originally posted by **b-mazur** May 17, 2024
I'm trying to reproduce mof_phase_transition.py example and I'm facing issue whe…
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I found that pyscf uses a lot of memory when initializing CCSD, which makes the calculation expensive.
For example, my system is a 7-atom molecule with 269 basis functions and pyscf needs about 128…
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### Background
For real-time tddft calculations of periodic systems, velocity gauge should be adoped, and only the vector potential A(t) is needed in solving the td Kohn-Sham equations. Currently, ab…
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## Issues to be fixed
### Clone workflow
> - [x] Fixed?
> - [x] Review#1
> - [x] Review#2
Clone workflow option earlier would return an error, which has been fixed.
### Missing __init__.…
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# Properties in AtomDB
This file lists the properties in AtomDB, together with their format. For any of these properties, a "promolecular" value should be possible to define. It will generally be eit…
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Γ point calculations are known to converge slowly and non-monotonically to the thermodynamic limit of infinite system size at zero temperature. To achieve better convergence, twist-averaged boundary c…
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All the excitation energies by me are vertical.
For GAMESS B3LYP optimized non-planar styrene, EOMCCSD(6-31+G*) gives /eV (8 states using symmetry A, macOS 2020R1 binarry, 6 states using the compile…
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Output the XC matrix in Kohn-Sham orbital representation $V^\text{xc}_{ij}=\braket{\psi_i|\hat{V}^\text{xc}|\psi_j}$ , useful for GW calculation.
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I ran a pretty standard DFT on a small organic molecule, and found that the initial total energy is lower than the converged total energy. Here is the log of the SCF iterations:
```
init E= -235.129…
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### Details
[H.tar.gz](https://github.com/deepmodeling/abacus-develop/files/14075071/H.tar.gz)
SCF of a single H atom (in a large cell, gamma-only) CANNOT converge when using `nspin 2` setting. Fo…