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Hi, I am doing DFT calculations and get results like this:
@Final double-hybrid DFT total energy = -76.4165290991355590
Since a double precision floating point number can only store 15 dec…
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U=F_ext*r
should be possible to integrate via the dipole integrals.
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* The current ``CP2K`` class is heavily tailored towards density functional theory-calculations (DFT).
* Either alter the existing ``CP2K`` class or create a separate [``Package``](https://qmflows.re…
BvB93 updated
4 years ago
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### xTB error termination when performing calculations on charged molecules using GFN-FF (xTB version 6.3.2).
**This works with GFN-X (X=0,1,2)**
#### xTB version:
xtb version 6.3.2 (954f15c) com…
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Hi Matthew,
I am using matador 0.9.7 along with castep 19.11 for phonon calculations of 2D materials. But i am stuck in phonon calculations. Could you please help me in this regard.
1) Firstly, I …
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Some tests are failing in the Quantum Mobile virtualbox, which do not fail in the docker builds.
However, as you can see below, they are all qualified with:
```
Test `[tutorial][tudet_2][…
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I would like to try out the DP4-AI on some Bruker NMR files using the GUI but I am unsure on how to correctly install it.
My programming/python skills are quite limited and I've started to follow …
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Dear All,
During the self-consistency cycle for Spin Polarization (SP) calculation, I am getting the following error.
> Iteration = 1
Traceback (most recent call last):
File "DMFTSC.py", li…
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The [CP2K Dashboard](https://dashboard.cp2k.org/archive/aiida/index.html) test is currently failing. Well, actually it times out. Hence, I ran it again locally and pasted the full output below:
```…
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I want to performe a CCSD(T) calculation from dft, so I need tocovert dft to hf. I have tried this way, but the reference energy is still dft energy:
```
import os
from pyscf import gto, scf, dft, …