https://github.com/aslozada/stress_tensor

Patch to calculate the stress tensor matrix in Multiwfn.
https://github.com/aslozada/stress_tensor

Last synced: 1 day ago
JSON representation

Patch to calculate the stress tensor matrix in Multiwfn.

• Host: GitHub
• URL: https://github.com/aslozada/stress_tensor
• Owner: aslozada
• Created: 2024-03-11T08:44:53.000Z (10 months ago)
• Default Branch: main
• Last Pushed: 2024-11-19T02:01:17.000Z (about 2 months ago)
• Last Synced: 2024-11-19T02:40:15.860Z (about 2 months ago)
• Language: Shell
• Size: 74.2 KB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

Awesome Lists containing this project

README

        
# Stress_tensor

Patch to calculate the stress tensor matrix in Multiwfn.

How to get the path-packets?

The bash script path-packets.sh uses Multiwfn version 3.8 (dev) Update [2024-Nov-13]. Released in http://sobereva.com/multiwfn/

```

cd Multiwfn

patch < patch_packets.path

make -j #

```

```

bash path-packets.sh 

```

See: http://sobereva.com/wfnbbs/viewtopic.php?id=954 and http://sobereva.com/wfnbbs/viewtopic.php?id=1540

### Stress tensor stiffness

Biphenyl C12H10 (B3LYP / 6-311G(2d,2p))

![Stiffness](https://github.com/user-attachments/assets/d3816cd5-ae50-4826-ab45-f46d577b21f8)

### Stress tensor ellipticity

![Ellipticity](https://github.com/user-attachments/assets/092529f6-b7f1-46bd-8ced-69902fcab9a3)

### Path-Packets 

Dimer Li-Li (CAM-B3LYP / ANO-RCC-FULL)

![Li2-paths-packets](https://github.com/user-attachments/assets/a93a6798-cbc1-467f-978f-70167787dc2f)

### Path-Packets

Ethene C2H4 (B3LYP / DEF2-TZVP)

![ethene-path-packets](https://github.com/user-attachments/assets/fcf9622a-7928-4c9e-97af-828f09774f89)