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.

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
...
#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/def2SVP Freq

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
...
#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/def2SVP Freq

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