---
name: "run_nwchem"
section: "1"
platform: "linux"
package: "python3-custodian"
version: "2024.10.16-1"
release: "Debian 13 (Trixie)"
platforms: ["linux"]
url: "https://new.carta.tech/run_nwchem"
---

# run\_nwchem(1)

manage nwchem jobs

## NAME

run\_nwchem - manage nwchem jobs

## DESCRIPTION

usage: run\_nwchem \[-h\] \[-c \[COMMAND\]\] \[-s \[SCRATCH\]\] \[-i \[INFILE\]\]

-

  \[-o \[OUTFILE\]\] \[-z\]

run\_nwchem is a master script to perform various kinds of Nwchem runs.

### options:

- **-h**, **--help**

  show this help message and exit

- **-c** \[COMMAND\], **--command** \[COMMAND\]

  Nwchem command. Defaults to nwchem. If you are using mpirun, set this to something like "mpirun nwchem".

- **-s** \[SCRATCH\], **--scratch** \[SCRATCH\]

  Scratch directory to perform run in. Specify the root scratch directory as the code will automatically create a temporary subdirectory to run the job.

- **-i** \[INFILE\], **--infile** \[INFILE\]

  Input filename.

- **-o** \[OUTFILE\], **--output** \[OUTFILE\]

  Output filename.

- **-z**, **--gzip**

  Add this option to gzip the final output. Do not gzip if you are going to perform an additional static run.

Author: Shyue Ping Ong