Skip to content

GitLab

  • Menu
Projects Groups Snippets
    • Loading...
  • Help
    • Help
    • Support
    • Community forum
    • Submit feedback
    • Contribute to GitLab
  • Sign in
  • chronusq_public chronusq_public
  • Project information
    • Project information
    • Activity
    • Labels
    • Planning hierarchy
    • Members
  • Repository
    • Repository
    • Files
    • Commits
    • Branches
    • Tags
    • Contributors
    • Graph
    • Compare
  • Issues 2
    • Issues 2
    • List
    • Boards
    • Service Desk
    • Milestones
  • Merge requests 0
    • Merge requests 0
  • CI/CD
    • CI/CD
    • Pipelines
    • Jobs
    • Schedules
  • Deployments
    • Deployments
    • Environments
    • Releases
  • Monitor
    • Monitor
    • Incidents
  • Analytics
    • Analytics
    • Value stream
    • CI/CD
    • Repository
  • Wiki
    • Wiki
  • Snippets
    • Snippets
  • Activity
  • Graph
  • Create a new issue
  • Jobs
  • Commits
  • Issue Boards
Collapse sidebar
  • ChronusQ
  • chronusq_publicchronusq_public
  • Wiki
  • Input sections
  • QM

QM · Changes

Page history
Replace old wiki with new one authored Oct 13, 2020 by Andrew Wildman's avatar Andrew Wildman
Hide whitespace changes
Inline Side-by-side
input-sections/QM.md 0 → 100644
View page @ 3a343bf5
## Table of contents
[[_TOC_]]
## Details
The `QM` section handles the reference and ChronusQ job type specification. **The `QM` section is a required section for all ChronusQ jobs.**
## Keywords
| Keyword | Type | Description | Default | Required |
| ------- | ---- | ----------- | ------- | -------- |
| `REFERENCE` | String | Type of reference wavefunction | N/A | Yes |
| `JOB` | String | Type of calculation | N/A | Yes |
| `X2CTYPE` | String | Type of X2C transformation | `FULL` | No |
### The `REFERENCE` Keyword
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
```
REFERENCE = [ REAL/COMPLEX ] <R/RO/U/G/2C><HF/FUNCTIONAL>
```
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.
`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.
`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.**
#### DFT Functionals
ChronusQ supports the following DFT functionals (10/9/2020):
| Name | Type | Description |
| ---- | ---- | ----------- |
| `SLATER` | Pure LDA Exchange | Slater exchange |
| `LSDA`/`LDA` | Pure LDA Exchange/Correlation | Slater exchange + VWN3 correlation |
| `SVWN5` | Pure LDA Exchange/Correlation | Slater exchange + VWN5 correlation |
| `B88` | Pure GGA Exchange | B88 exchange |
| `BLYP` | Pure GGA Exchange/Correlation | B88 exchange + LYP correlation |
| `PBEXPBEC` | Pure GGA Exchange/Correlation | PBE exchange + PBE correlation |
| `B3LYP` | Hybrid GGA Exchange/Correlation | B3LYP functional |
| `B3PW91` | Hybrid GGA Exchange/Correlation | B3PW91 functional |
| `PBE0` | Hybrid GGA Exchange/Correlation | PBE0 functional |
| `BHANDHLYP` | Hybrid GGA Exchange/Correlation | BHandHLYP functional |
| `BHANDH` | Hybrid GGA Exchange/Correlation | BHandH functional |
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)
### The `JOB` Keyword
The `JOB` keyword controls the type of calculation done by ChronusQ. The currently supported job types are:
| Value | Description |
| ----- | ----------- |
| `SCF` | Self-consistent orbital optimization |
| `RESP` | Response theory |
| `RT` | Electron dynamics |
For more information, see the respective input sections of each.
### The `X2CTYPE` Keyword
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.
| Value | Description |
| ----- | ----------- |
| `FULL` | The standard X2C transformation algorithm without local approximation |
| `ALH` | Atomic local approximation to the Hamiltonian |
| `ALU` | Atomic local approximation to the transformation matrix |
| `DLH` | Diagonal local approximation to the Hamiltonian |
| `DLU` | Diagonal local approximation to the transformation matrix |
| `SO` | Include spin-orbit relativistic effect in X2C |
| `SCALAR` | Only compute scalar relativistic effect in X2C |
## Examples
### Restricted Hartree-Fock Energy
```
[QM]
Reference = RHF
Job = SCF
```
### Unrestricted Kohn-Sham (B3LYP) Response
```
[QM]
Reference = UB3LYP
Job = Resp
```
### Complex Generalized Kohn-Sham (LSDA) Energy
```
[QM]
Reference = Complex GLSDA
Job = SCF
```
### Relativistic Kohn-Sham (BHandH) Electron Dynamics
```
[QM]
Reference = X2CBHandH
Job = RT
```
\ No newline at end of file
Clone repository

Overview and Features

Getting ChronusQ

Running ChronusQ

Input sections

     Overview
     QM
     Molecule
     Basis and DFBasis
     Ints
     DFTInts
     SCF
     RT
     Response
     Misc

FAQ

Examples

     HF energy
     Relativistic DFT Energy
     Linear Response TDDFT
     Frequency dependent TDHF
     Model Order Reduction of TDDFT
     Electron dynamics

Keyword Reference

Binary Reference