Xi'an-CI

   Xi’an-CI program generates Multi Reference SDCI (MRCISD) wavefunctions (including internal contracted MRCISD on several different level accuracy), Multi Reference Second Order Perturbation Theory (including multi-state NEVPT2 (MS-NEVPT2), Multi Reference Third Order Perturbation Theory (SS-NEVPT3), Static-Dynamic-Static Second Order Perturbation Theory (SDSPT2), Static-Dynamic-Static Configuration Interaction (SDSCI), Configuration Based Multi Reference Second Order Perturbation Theory (CB-MRPT2) and Configuration Based Multi Reference Third Order Perturbation Theory (CB-MRPT3). This program is based on hole-particle symmetry based and GUGA for the computation of CI matrix elements. The program can calculate several eigenvectors simultaneously.
   Xi’an-CI program is written by Zhenyi Wen, Yubin Wang, Zhengting Gan, Bingbing Suo and Yibo Lei (Institute of Modern Physics, Northwest University, China). 

General keywords

nroot

• State Number

Example:

Electrons

• CI effective electron Number without electrons of frozen MOs in traint module for MO integral transformation

Example:

Symmetry

• Symmetry of the target state.

Example:

Spin

• Spin multiplicity. 2S+1

core

• Number of frozen orbitals in each irreps, which must be missing if it has frozen MOs in traint module.

Example:

Inactive

• Number of inactive orbitals in each irreps.

Example:

Active

• Number of active orbitals in each irreps.

Example: