|
Size: 1513
Comment:
|
Size: 1818
Comment:
|
| Deletions are marked like this. | Additions are marked like this. |
| Line 21: | Line 21: |
| Line 28: | Line 27: |
=== Electrons === |
=== Symmetry === |
| Line 31: | Line 29: |
| CI effective electron Number without electrons of frozen MOs in traint module for MO integral transformation | Symmetry of the target state. |
| Line 34: | Line 32: |
=== Spin === {{{#!wiki Spin multiplicity. 2S+1 }}} === core === {{{#!wiki Number of frozen orbitals in each irreps, which must be missing if it has frozen MOs in traint module. }}} Example: === Inactive === {{{#!wiki Number of inactive orbitals in each irreps. }}} 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: