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## Table of contents
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[[_TOC_]]
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## Details
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The `QM` section handles the reference and ChronusQ job type specification. **The `QM` section is a required section for all ChronusQ jobs.**
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## Keywords
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| Keyword | Type | Description | Default | Required |
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| ------- | ---- | ----------- | ------- | -------- |
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| `REFERENCE` | String | Type of reference wavefunction | N/A | Yes |
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| `JOB` | String | Type of calculation | N/A | Yes |
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| `X2CTYPE` | String | Type of X2C transformation | `FULL` | No |
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### The `REFERENCE` Keyword
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The `QM.REFERENCE` keyword allows for specification of the reference wave function for SCF and post-SCF ChronusQ calculations. ChronusQ currently supports Hartree-Fock and Kohn-Sham reference choices. The `REFERENCE` keyword may be constructed systematically as
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```
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REFERENCE = [ REAL/COMPLEX ] <R/RO/U/G/2C><HF/FUNCTIONAL>
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```
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The `REAL/COMPLEX` specification is optional, and a canonical choice will be chosen for the user should it not be specified (`COMPLEX` for 2-Component / GIAO references, `REAL` otherwise). The second two keyword fields in the above template are required, and may be combined freely.
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`R/RO/U/G/X2C` specifies the desired spin symmetry of the reference wave function: Restricted (S<sup>2</sup> eigenfunction, even number of particles), Restricted Open (S<sup>2</sup> eigenfunction, any number of particles), Unrestricted (S<sub>z</sub> eigenfunction), Generalized (2-Component, no spin symmetry), X2C ("Exact" 2-Component Relativistic, with one-body spin-orbit coupling, no spin symmetry), respectively.
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`HF` will generate a Hartree-Fock wave function, and `FUNCTIONAL` is a place holder to specify a Kohn-Sham wave function with the `FUNCTIONAL` DFT functional. (See below) **`RO` is currently only compatible with `HF`, not Kohn-Sham.**
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#### DFT Functionals
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ChronusQ supports the following DFT functionals (10/9/2020):
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| Name | Type | Description |
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| ---- | ---- | ----------- |
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| `SLATER` | Pure LDA Exchange | Slater exchange |
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| `LSDA`/`LDA` | Pure LDA Exchange/Correlation | Slater exchange + VWN3 correlation |
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| `SVWN5` | Pure LDA Exchange/Correlation | Slater exchange + VWN5 correlation |
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| `B88` | Pure GGA Exchange | B88 exchange |
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| `BLYP` | Pure GGA Exchange/Correlation | B88 exchange + LYP correlation |
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| `PBEXPBEC` | Pure GGA Exchange/Correlation | PBE exchange + PBE correlation |
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| `B3LYP` | Hybrid GGA Exchange/Correlation | B3LYP functional |
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| `B3PW91` | Hybrid GGA Exchange/Correlation | B3PW91 functional |
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| `PBE0` | Hybrid GGA Exchange/Correlation | PBE0 functional |
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| `BHANDHLYP` | Hybrid GGA Exchange/Correlation | BHandHLYP functional |
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| `BHANDH` | Hybrid GGA Exchange/Correlation | BHandH functional |
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Addition of more functionals is possible - if a specific functional is required for your research, please [open an issue!](https://urania.chem.washington.edu/chronusq/chronusq_public/-/issues)
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### The `JOB` Keyword
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The `JOB` keyword controls the type of calculation done by ChronusQ. The currently supported job types are:
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| Value | Description |
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| ----- | ----------- |
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| `SCF` | Self-consistent orbital optimization |
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| `RESP` | Response theory |
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| `RT` | Electron dynamics |
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For more information, see the respective input sections of each.
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### The `X2CTYPE` Keyword
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When the reference is specified as `X2C`, different methodologies can be used to define the transformation between the four- and two-component Hamiltonians. The `X2CTYPE` keyword controls the type of transform used.
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| Value | Description |
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| ----- | ----------- |
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| `FULL` | The standard X2C transformation algorithm without local approximation |
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| `ALH` | Atomic local approximation to the Hamiltonian |
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| `ALU` | Atomic local approximation to the transformation matrix |
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| `DLH` | Diagonal local approximation to the Hamiltonian |
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| `DLU` | Diagonal local approximation to the transformation matrix |
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| `SO` | Include spin-orbit relativistic effect in X2C |
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| `SCALAR` | Only compute scalar relativistic effect in X2C |
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## Examples
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### Restricted Hartree-Fock Energy
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```
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[QM]
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Reference = RHF
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Job = SCF
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```
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### Unrestricted Kohn-Sham (B3LYP) Response
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```
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[QM]
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Reference = UB3LYP
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Job = Resp
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```
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### Complex Generalized Kohn-Sham (LSDA) Energy
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```
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[QM]
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Reference = Complex GLSDA
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Job = SCF
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```
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### Relativistic Kohn-Sham (BHandH) Electron Dynamics
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```
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[QM]
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Reference = X2CBHandH
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Job = RT
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``` |
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\ No newline at end of file |
