Other Gaussian Jobs

This page covers additional Gaussian job types including multi-step link jobs, custom user-defined calculations, and direct input file execution.

Link Jobs

Run multi-step Gaussian calculations with linked job steps. Current Link job only supports openshell singlet broken symmetry guess as first job, followed by link job to run different job types (opt, modred, ts, scan, sp, etc).

chemsmart sub [OPTIONS] gaussian [GAUSSIAN_OPTIONS] link [SUBCMD_OPTIONS]

Link Options

Option	Type	Description
`-j, --jobtype`	string	Job type: opt, ts, modred, scan, sp, irc
`-st, --stable`	string	Stability test options (default: opt)
`-g, --guess`	string	Guess options (default: mix). Separate multiple options with a comma, e.g. `mix,always`.
`--route`	string	Route for link section

Basic Usage

Link job with optimization:

chemsmart sub gaussian -p project -f molecule.xyz link -j opt

Link job with single point:

chemsmart sub gaussian -p project -f molecule.xyz -c 0 -m 1 -r scf=qc link -j sp -so iterative

Examples

Optimization of singlet open-shell structure:

chemsmart sub -s SLURM gaussian -p project -f dimer.gjf -c 0 -m 1 link -j opt

This creates a multi-step workflow:

# um062x def2svp stable=opt guess=mix
...
# opt freq um062x def2svp geom=check guess=read
...

To use multiple guess options, separate them with a comma:

chemsmart sub -s SLURM gaussian -p project -f dimer.gjf -c 0 -m 1 link -j opt -g mix,always

This sets guess=(mix,always) in the route string:

# um062x def2svp stable=opt guess=(mix,always)
...
# opt freq um062x def2svp geom=check guess=read
...

Custom User Jobs

Run custom calculations not built into CHEMSMART.

chemsmart sub [OPTIONS] gaussian [GAUSSIAN_OPTIONS] userjob [SUBCMD_OPTIONS]

Custom Job Options

Option	Type	Description
`-r, --route`	string	User-defined route (required)
`-a, --append-info`	string	Information to append after coordinates

Basic Usage

chemsmart sub gaussian -p project -f molecule.com -l custom_job userjob -r 'opt freq b3lyp/6-31g*' -a 'B 1 2 F'

Direct Input File Execution

Run a pre-prepared Gaussian input file without modifications.

chemsmart sub [OPTIONS] gaussian [GAUSSIAN_OPTIONS] com

Basic Usage

Run a .com file:

chemsmart sub gaussian -p project -f input_file.com com

Run a .gjf file:

chemsmart sub gaussian -p project -f input_file.gjf com

Modify charge and multiplicity:

chemsmart sub gaussian -p project -f input_file.com -c 1 -m 2 com