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| Deletions are marked like this. | Additions are marked like this. |
| Line 14: | Line 14: |
| Line 16: | Line 15: |
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| === nroot === | === Electrons === |
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| State Number | CI effective electron Number without electrons of frozen MOs in traint module for MO integral transformation |
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=== Symmetry === {{{#!wiki Symmetry of the target state. }}} Example: === Spin === {{{#!wiki Spin multiplicity. 2S+1 }}} Example 1: {{{ Spin 1 # singlet }}} Example 2: {{{ Spin 2 # doublet }}} |
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
Example 1:
Spin 1 # singlet
Example 2:
Spin 2 # doublet