Applications/QuantumPackage2

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Application Details

  • Description: Set of quantum chemistry programs and libraries.
  • Version: 2.0.0
  • Modules: quantumpackage/2.0.0
  • Licence: GNU GENERAL PUBLIC LICENSE v2

Introduction

Quantum Package is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods and multi-reference second-order perturbation theory (PT2).

The determinant-driven framework allows the programmer to include any arbitrary set of determinants in the reference space, hence providing greater methodological freedoms. The sCI method implemented in Quantum Package is based on the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algorithm which complements the variational sCI energy with a PT2 correction.

Interactive Session


[pysdlb@login01 ~]$ interactive
salloc: Granted job allocation 1411142
Job ID 1411142 connecting to c047, please wait...
[pysdlb@c047 ~]$ module load quantumpackage/2.0.0
[pysdlb@c047 ~]$ source $QP_ROOT/quantum_package.rc
[pysdlb@c047 ~]$ qpsh

                         ______
______ _________ ___________  /_
_  __ `/___  __ \__  ___/__  __ \
/ /_/ / __  /_/ /_(__  ) _  / / /
\__, /  _  .___/ /____/  /_/ /_/
  /_/   /_/



   -- Quantum  Package  Shell --

|>
[pysdlb@c047 ~]$


QP Commands

qp                          qp_e_conv_fci               qpid-python-test            qp_print_basis              qp_set_frozen_core          qp_stop
qp_convert_output_to_ezfio  qp_edit                     qp_mpirun                   qp_print_basis.native       qp_set_mo_class             qp_test
qp_create_ezfio             qp_edit.native              qp_name                     qp_reset                    qp_set_mo_class.native      qptypes_generator.byte
qp_create_ezfio.native      qperf                       qp_plugins                  qp_run                      qpsh                        qp_update
qp_create_ninja             qp_export_as_tgz            qp_prepend_export           qp_run.native               qp_srun


Further Information

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