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Size: 1252
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| Deletions are marked like this. | Additions are marked like this. |
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| === Inactive === | === nroot === |
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| Number of inactive orbitals in each irreps. | State Number |
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=== nroot === {{{#!wiki State Number }}} Example: |
Xi'an-CI
Contents
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:
nroot
- State Number
Example: