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Dear developers,
I'd like to ask you to add some important features which currently cannot be employed during k-points calculations:
* [ ] OT
* [ ] LS_SCF
* [ ] SCCS
* [ ] DFT+U
* [ ] PDOS
Th…
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Determining a methodology to project the same size matrix regardless of the basis set used in DFT calculations. A way to accurately/scientifically aggregate full basis set functionals into the minimal…
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### Definition
It would be nice to be able to easily distinguish structures derived from experimental data vs calculations (eg DFT).
There is currently no way to do this in a machine-readble manne…
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I've been running various DFT calculations with PSI4 inside Intel's VTune and `gg_fast_transpose` popped up a top hotspot As as test I exchanged it to `gg_naive_transpose` and saw a significant speed …
hokru updated
4 years ago
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Hello - I have a scenario where I'd like to calculate orbitals and energy in a large system (let's say several molecules), then delete some molecules (both the nuclei and oribtals) and recalculate the…
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### Name
Gregory Wolfe
### Email
gw2338@nyu.edu
### Dataset name
Defect GNN
### Authors
Md Habibur Rahman, Prince Gollapalli, Panayotis Manganaris, Satyesh Kumar Yadav, Ghanshyam Pilania, Brian…
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Hello,
I would like to report two issues pertaining to Gaussian 09 calculations:
1. When autodE detects problems with the optimisation in redundant internal coordinates it switches to cartes…
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Dear All,
I was wondering as to whether is ot possible to combine the single-point-hessian (SPH) method implemented in xtb with a decent DFT methodology (which obviously isn't implemented in xtb). …
acd81 updated
2 years ago
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Traceback (most recent call last):
File "main_oc20.py", line 29, in
import oc20.trainer
File "/home/a113/FY/Code/equiformer-master/oc20/trainer/__init__.py", line 17, in
from .energy…
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Due to the task requirements of the research group, as a user, we hope that the calculation of phonons can be added to the Auto-test module of DP-GEN when the version is updated or upgraded in the fut…