https://github.com/clavigne/casscf-tete
casscf-tete helps you build your input decks for GAMESS CAS-SCF calculations.
https://github.com/clavigne/casscf-tete
casscf cli compchem gamessus public-domain quantum-chemistry rust static-binary
Last synced: about 1 month ago
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casscf-tete helps you build your input decks for GAMESS CAS-SCF calculations.
- Host: GitHub
- URL: https://github.com/clavigne/casscf-tete
- Owner: clavigne
- License: unlicense
- Created: 2021-03-16T20:04:40.000Z (about 4 years ago)
- Default Branch: master
- Last Pushed: 2021-03-17T13:14:41.000Z (about 4 years ago)
- Last Synced: 2025-01-24T19:43:03.315Z (3 months ago)
- Topics: casscf, cli, compchem, gamessus, public-domain, quantum-chemistry, rust, static-binary
- Language: Rust
- Homepage:
- Size: 5.86 KB
- Stars: 1
- Watchers: 1
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# casscf-tete
> Casse-tête (n.m.): Au Québec, un puzzle.
> --- [Larousse dictionary](https://www.larousse.fr/dictionnaires/francais/casse-t%C3%AAte/13626)
`casscf-tete` is a simple program that builds input decks for US-GAMESS
CAS-SCF calculations.
## Usage
Call it with the number of electrons of the molecule and
your choice of HOMO and LUMO orbitals, and it will print out the appropriate
`$guess` and `$det` decks,
```bash
$ ./casscf-tete 60 --homo 24 28 29 30 --lumo 31 37 34 33 --norb 270
$guess guess=moread norb=270 norder=1 $end
$guess iorder(24)=27 iorder(27)=24 iorder(32)=37 iorder(37)=32 $end
$det ncore=26 nact=8 nels=8 $end
```
## Installation
On linux, download the binary
```bash
wget
https://github.com/clavigne/casscf-tete/releases/download/v0.1.0/casscf-tete
```
and run. That's it!
On other platforms, you can build it using [Cargo and rustc,](https://doc.rust-lang.org/cargo/getting-started/installation.html)
```bash
git clone https://github.com/clavigne/casscf-tete/
cd casscf-tete
cargo --build --release
```
## Features
Here is the list of features:
- It helps you write your CASSCF decks for US-GAMESS.
## License
casscf-tete is [free and unencumbered software released in the public domain.](./LICENSE)