| ... | ... | @@ -11,6 +11,7 @@ The `QM` section handles the reference and ChronusQ job type specification. **Th |
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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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| `NUCREFERENCE`| String | Type of NEO reference wavefunction | N/A | No|
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| `JOB` | String | Type of calculation | N/A | Yes |
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| `X2CTYPE` | String | Type of X2C transformation | `DEFAULT` | No |
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| `ATOMICX2C` | String | Type of Atomic X2C transformation | `OFF` | No |
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| ... | ... | @@ -50,6 +51,19 @@ ChronusQ supports the following DFT functionals (10/9/2020): |
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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 `NUCREFERENCE` Keyword
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The `QM.REFERENCE` keyword allows for specification of the reference wave function for quantum nuclei in the SCF and post-SCF ChronusQ procedures. Currently both NEO-HF and NEO-DFT wavefunction options are available. It is assumed that systems occupy high-spin configurations, so by convention unrestricted wavefunctions should be used. Note that Generalized and X2C options are not currently implemented for NEO methods.
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REAL/COMPLEX specification is optional as with `QM.REFERENCE`, but NEO wavefunctions must match the type of the electronic reference (only `REAL/REAL` or `COMPLEX/COMPLEX` for `REF/NUCREF` are allowed).
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`HF` will generate a respective NEO-HF wavefunction, while quantum-nuclear functionals have the same conventions as their electronic counterparts. Currently implemented functionals are listed below.
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### NEO-DFT Functionals
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| Name | Type | Description |
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| epc17-2 | NEO-LDA-like Functional | Quantum electron-proton correlation functional |
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| epc19 | NEO-GGA-like Functional | Quantum electron-proton correlation with density gradient included |
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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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