PSI4

Version:: 1.7
Category:: chem
Cluster:: Loki

Author / Distributor

https://www.psicode.org/

Description

PSI4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform computations with more than 2500 basis functions running serially or in parallel.

Documentation

usage: psi4 [-h] [-i INPUT] [-o OUTPUT] [-a] [-V] [-n NTHREAD] [--memory MEMORY] [-s SCRATCH] [-m] [--psiapi-path] [--module] [-v] [--inplace] [-l PSIDATADIR] [-k] [--qcschema] [--json] [-t [TEST]]
           [--mdi MDI] [--loglevel LOGLEVEL] [--plugin-name PLUGIN_NAME] [--plugin-template {ambit,aointegrals,basic,dfmp2,mointegrals,scf,sointegrals,wavefunction}] [--plugin-compile]

Psi4: Open-Source Quantum Chemistry

optional arguments:
 -h, --help            show this help message and exit
 -i INPUT, --input INPUT
                       Input file name. Default: input.dat.
 -o OUTPUT, --output OUTPUT
                       Redirect output elsewhere.
                       Default: when input filename is 'input.dat', 'output.dat'.
                       Otherwise, output filename defaults to input filename with
                       '.out' extension
 -a, --append          Appends results to output file. Default: Truncate first
 -V, --version         Prints version information.
 -n NTHREAD, --nthread NTHREAD
                       Number of threads to use. Psi4 disregards OMP_NUM_THREADS/MKL_NUM_THREADS.
 --memory MEMORY       The amount of memory to use. Can be specified with units (e.g., '10MB') otherwise bytes is assumed.
 -s SCRATCH, --scratch SCRATCH
                       Scratch directory to use. Overrides PSI_SCRATCH.
 -m, --messy           Leaves temporary files after the run is completed.
 --psiapi-path         Generates a bash command to source correct Python interpreter and path for ``python -c "import psi4"``
 --module              Generates the path to PsiAPI loading.
 -v, --verbose         Prints Psithon to Python translation.
 --inplace             Runs Psi4 from the source directory. !Warning! expert option.
 -l PSIDATADIR, --psidatadir PSIDATADIR
                       Specifies where to look for the Psi4 data directory. Overrides PSIDATADIR. !Warning! expert option.
 -k, --skip-preprocessor
                       Skips input preprocessing. !Warning! expert option.
 --qcschema, --schema  Runs input file as QCSchema. Can either be JSON or MessagePack input. Use `--output` to not overwrite schema input file.
 --json                Runs a JSON input file. !Warning! depcrated option in 1.4, use --qcschema instead.
 -t [TEST], --test [TEST]
                       Runs pytest tests. If `pytest-xdist` installed, parallel with `--nthread`.
 --mdi MDI             Sets MDI configuration options
 --loglevel LOGLEVEL   Sets logging level: WARN=30, INFO=20, DEBUG=10.
 --plugin-name PLUGIN_NAME
                       Creates a new directory with files for writing a new plugin.
                       You can specify an additional argument that specifies a
                       template to use, for example
                       >>> psi4 --plugin-name mygreatcode --plugin-template mointegrals
 --plugin-template {ambit,aointegrals,basic,dfmp2,mointegrals,scf,sointegrals,wavefunction}
                       Selects new plugin template to use.
 --plugin-compile      Generates a CMake command for building a plugin against this Psi4 installation.
                       >>> cd <plugin_directory>
                       >>> `psi4 --plugin-compile`
                       >>> make
                       >>> psi4

Examples/Usage

List available modules:
```
$ module avail psi4
```
Load the PSI4 module:
```
$ module load chem/PSI4/1.7-foss-2021b
```
Check the loaded modules:
```
$ module list
```

Unload the PSI4 module:

$ module unload chem/PSI4/1.7-foss-2021b

Get help information:
```
$ psi4 --help
```
Input file name:
```
$ psi4 --input <INTPUT>
```

Installation

Source code is obtained from PSI4