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**1,2,3,4-cyclobutanetetraone(C4O4)** is a challenging molecule!
For the excitation energies, EOMCCSD, CR-EOMCCSD(t) , multiconfigurational pair-density functional theory, etc.in GAMESS, all give n…
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> But I also confirmed on another system that there's a problem with the PyQt bits
>
> label_layer.visible = 1 AttributeError: 'NoneType' object has no attribute 'visible'
When does that happen?…
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- Plugin Name: EmmyLua
- Plugin Version: 1.3.7.2-IDEA222
- OS Name: Windows 10
- Java Version: 17.0.5
- App Name: Rider
- App Full Name: JetBrains Rider
- App Version name: J…
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Hi, I am tring to use mps-mrci with large site to calculate the naphthanlene with CAS(10,10) and 199 external orbtials, the calculation always gives the segmentation fault before constructing the MPO …
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I am seeing the following memory error and would like to understand the background:
```
Sweep = 24 | Direction = forward | Bond dimension = 1000 | Noise = 1.00e-04 | Dav threshold = 1.00e-05
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cvjjm updated
2 years ago
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Add mosse institute certifications https://www.mosse-institute.com/certifications.html
- [x] MCSF - Cloud Services Fundamentals
- [x] MICS - Introduction to Cyber Security
- [x] MNSE - Network S…
noraj updated
2 years ago
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The DFT/CIS code is too slow for larger systems, and can end up being a bottleneck in a DFT/MRCI calculation when pruning is used.
The initial prototyping code probably needs to be completely re-wr…
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Hi,
I am just wondering if anyone could provide an example/instruction how to carry out (or if it is feasible to carry out) MRCI calculation using Psi4. In this paper (https://doi.org/10.1063/1.18673…
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Orca 3.0.0 runs fine with qcxms v5.1.1, but with ORCA 5.0.1 there is an error.
````
Program Version 5.0.1 - RELEASE -
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
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Hash table insertions in the generation of the MRCI configurations can, very rarely, hang. This is likely a problem in either a huge number of collisions or the table re-sizing. Below is an example wh…