clavigne / casscf-tete

casscf-tete helps you build your input decks for GAMESS CAS-SCF calculations.

casscf-tete

Casse-tête (n.m.): Au Québec, un puzzle. --- Larousse dictionary

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,

$ ./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

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,

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.