#979071 ITP: neci -- Full Configuration Interaction Quantum Monte Carlo Code

Package:
wnpp
Source:
wnpp
Submitter:
Michael Banck
Date:
2025-11-29 16:48:02 UTC
Severity:
wishlist
#979071#5
Date:
2021-01-02 14:05:56 UTC
From:
To:
* Package name    : neci
  Version         : git snapshot
  Upstream Author : George H. Booth and Ali Alavi
* URL             : https://github.com/ghb24/NECI_STABLE
* License         : GPLv3
  Programming Lang: Fortran90
  Description     : Full Configuration Interaction Quantum Monte Carlo Code

The N-Electron Configuration Interaction (NECI) code base implements FCIQMC
(Full Configuration Interaction Quantum Monte Carlo), a method based on a
stochastic application of the Hamiltonian matrix on a sparse sampling of the
wave function.

It can be interfaced to both OpenMolcas and pySCF in order to implement
stochastic CASSCF (complete active space SCF).