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| Deletions are marked like this. | Additions are marked like this. |
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| Example 1: {{{ Spin 1 # singlet |
=== core === {{{#!wiki Number of frozen orbitals in each irreps, which must be missing if it has frozen MOs in traint module. |
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| Example: | |
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| Example 2: {{{ Spin 2 # doublet |
=== Inactive === {{{#!wiki Number of inactive orbitals in each irreps. |
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| Example: === Active === {{{#!wiki Number of active orbitals in each irreps. }}} Example: |
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: