Thermochemistry Library
Project description
Thermochemistry Library
This library converts a cartesian hessian of nuclear second derivatives into vibrational and thermodynamic quantities, following similar framework used in Gaussian and GoodVibes, but in a modular and Python-native implementation.
Minimum Inputs
• Cartesian Hessian Matrix
• Atomic Masses
• Cartesian Coordinates
• Temperature (K)
Example Outputs
• Vibrational Frequencies
• Normal Modes
• Cartesian Coordinates
• Rotational Constants
• Center of Mass
• Entropy
• Enthalpy
• Gibbs Free Energy
Quasi-Harmonic Corrections
Akin to goodvibes, the Cramer & Truhlar and Grimme (RRHO) approximations were used.
Cramer & Truhlar:
mod_freqs = np.where(mod_freqs < self.qh_cutoff, self.qh_cutoff, mod_freqs)
(qh_cutoff = 100cm^-1)
Grimme:
w = 1.0 / (1.0 + (self.qh_cutoff / valid_freqs)**4)
Credits
This package was created with Cookiecutter and the jevandezande/uv-cookiecutter project template.
This library was in loose collabration with Rowansci
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
Filter files by name, interpreter, ABI, and platform.
If you're not sure about the file name format, learn more about wheel file names.
Copy a direct link to the current filters
File details
Details for the file thermochemistry_library-0.0.1.tar.gz.
File metadata
- Download URL: thermochemistry_library-0.0.1.tar.gz
- Upload date:
- Size: 9.7 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: uv/0.10.2 {"installer":{"name":"uv","version":"0.10.2","subcommand":["publish"]},"python":null,"implementation":{"name":null,"version":null},"distro":{"name":"Ubuntu","version":"24.04","id":"noble","libc":null},"system":{"name":null,"release":null},"cpu":null,"openssl_version":null,"setuptools_version":null,"rustc_version":null,"ci":true}
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
6df4659c7eb230724ca21c3569424ac85a2c15bba71d54229055296184463d14
|
|
| MD5 |
40658a516c389928479bfd0cd5502d88
|
|
| BLAKE2b-256 |
650849fdf5d40e605eec0db818b58737b842dd8ec5f2df247bc00ceaf6cd0635
|
File details
Details for the file thermochemistry_library-0.0.1-py3-none-any.whl.
File metadata
- Download URL: thermochemistry_library-0.0.1-py3-none-any.whl
- Upload date:
- Size: 10.0 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? No
- Uploaded via: uv/0.10.2 {"installer":{"name":"uv","version":"0.10.2","subcommand":["publish"]},"python":null,"implementation":{"name":null,"version":null},"distro":{"name":"Ubuntu","version":"24.04","id":"noble","libc":null},"system":{"name":null,"release":null},"cpu":null,"openssl_version":null,"setuptools_version":null,"rustc_version":null,"ci":true}
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
79351e4452fd182abf640c05b645739ab821839f3e96ffc626bce0e251e76580
|
|
| MD5 |
20d85bf4a1800460a904496274d80493
|
|
| BLAKE2b-256 |
9a28f278f02cab43f6999036b94ca29788b5c4e66dd4f494df38b47e92d5164d
|
