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.
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
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
Here is the list of features:
- It helps you write your CASSCF decks for US-GAMESS.
casscf-tete is free and unencumbered software released in the public domain.