GOX-Convert

GOX-Convert is a file format conversion tool for computational chemistry, supporting bidirectional conversion between Gaussian and ORCA quantum chemistry software file formats.

Overview

This tool supports conversion between the following file formats:

• Gaussian Formats: .log (output files), .gjf (input files)
• ORCA Formats: .inp (input files)
• Universal Formats: .xyz (molecular structure files)

Supported Atoms

The tool includes built-in mapping from atomic numbers to element symbols for common atoms, including:

• Main group elements: H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar, K, Ca
• Transition metals: Fe, Co, Ni, Cu, Zn, Zr, Rh, Pd, Ag, Ir, Pt, Au
• Halogens and others: Br, I

Main Features

1. log to xyz

Extract the final optimized molecular structure from Gaussian log output files and save in xyz format.

Features:

• Automatically check for normal termination
• Search for Standard orientation from the end of the file to ensure the final structure is captured
• Support batch processing of entire folders
• Generate success/failure file lists

2. log to gjf

Convert Gaussian log files to new gjf input files for subsequent calculations.

Features:

• Automatically extract charge and spin multiplicity
• Support custom calculation methods, basis sets, and keywords
• Support Link1 multi-step calculations
• Option to add nosave keyword

3. xyz to gjf

Convert xyz structure files to Gaussian input files.

Features:

• Automatically read atom count and title
• Support custom calculation parameters
• Batch processing of multiple files

4. gjf to xyz

Extract molecular coordinates from Gaussian input files and save in xyz format.

Features:

• Automatically identify coordinate sections
• Correctly handle charge and spin multiplicity lines
• Support Link1 separators

5. gjf to inp

Convert Gaussian input files to ORCA input files.

Features:

• Support custom functionals and basis sets
• Configurable number of parallel cores and memory
• Support additional ORCA keywords

6. xyz to inp

Convert xyz structure files directly to ORCA input files.

Features:

• Preserve molecular structure information
• Support complete ORCA calculation parameter settings

7. inp to gjf

Convert ORCA input files to Gaussian input files.

Features:

• Parse ORCA coordinate sections
• Convert to Gaussian format

8. log to inp

Directly convert Gaussian log files to ORCA input files.

Features:

• Extract final optimized structure
• Generate ORCA format input files

Installation Requirements

Dependencies

pip install tqdm natsort

Python Version

• Python 3.6 or higher

Usage

Import as a Module

from gaussian_orca_converter import GaussianConverter

# Initialize the converter
converter = GaussianConverter(input_path="path/to/input", output_path="path/to/output")

# log to xyz
converter.log_to_xyz(check_termination=True, save_success_list=True)

# log to gjf
converter.log_to_gjf(
    nproc='32',
    mem='64GB',
    method='b3lyp',
    basis='def2svp',
    extra_keywords='opt freq',
    charge=0,
    mult=1
)

# xyz to gjf
converter.xyz_to_gjf(
    nproc='32',
    mem='64GB',
    method='b3lyp',
    basis='def2svp',
    extra_keywords='opt freq',
    charge=0,
    mult=1
)

# gjf to xyz
converter.gjf_to_xyz()

# gjf to inp
converter.gjf_to_inp(
    job_type="Opt NumFreq",
    functional="wB97M-V",
    basis_set="def2-TZVPD",
    nproc=32,
    maxcore=20000
)

# xyz to inp
converter.xyz_to_inp(
    job_type="Opt NumFreq",
    functional="wB97M-V",
    basis_set="def2-TZVPD",
    nproc=32,
    maxcore=20000
)

# inp to gjf
converter.inp_to_gjf(
    nproc='32',
    mem='64GB',
    method='b3lyp',
    basis='def2svp',
    extra_keywords='opt freq'
)

# log to inp
converter.log_to_inp(
    job_type="Opt NumFreq",
    functional="wB97M-V",
    basis_set="def2-TZVPD",
    nproc=32,
    maxcore=20000
)

Batch Processing

When the input path is a folder, the tool will automatically process all matching files in that folder:

# Batch convert all log files in a folder
converter = GaussianConverter(input_path="./log_files", output_path="./xyz_files")
converter.log_to_xyz()

Parameter Reference

Common Parameters

Parameter	Type	Default	Description
input_path	str	Required	Input file or folder path
output_path	str	None	Output folder path, defaults to converted_files

log_to_xyz Parameters

Parameter	Type	Default	Description
check_termination	bool	True	Whether to check for normal termination
save_success_list	bool	True	Whether to save success/failure file lists

log_to_gjf / xyz_to_gjf / inp_to_gjf Parameters

Parameter	Type	Default	Description
nproc	str	'32'	Number of processor cores
mem	str	'64GB'	Memory size
method	str	'b3lyp'	Calculation method/functional
basis	str	'def2svp'	Basis set
extra_keywords	str	'opt freq'	Additional keywords
link1_method	str	''	Link1 calculation method
link1_basis	str	''	Link1 basis set
charge	int	0	Charge
mult	int	1	Spin multiplicity
nosave	bool	False	Whether to add nosave keyword

gjf_to_inp / xyz_to_inp / log_to_inp Parameters

Parameter	Type	Default	Description
job_type	str	"Opt NumFreq"	ORCA job type
functional	str	"wB97M-V"	Functional
basis_set	str	"def2-TZVPD"	Basis set
nproc	int	32	Number of processor cores
maxcore	int	20000	Maximum memory per core (MB)
extra_keywords	str	""	Additional ORCA keywords

Output Files

After conversion, the tool generates the following outputs:

1. Converted Files: Saved in the specified output directory
2. success_files.txt: List of successfully converted files (only when save_success_list=True)
3. error_files.txt: List of files that failed to convert (only when save_success_list=True)

Notes

1. File Encoding: The tool uses UTF-8 encoding for reading and writing files
2. Coordinate Extraction: When converting log files, the tool searches for Standard orientation from the end of the file to ensure the final optimized structure is captured
3. Batch Processing: Uses tqdm for progress bars and natsort for natural sorting
4. Error Handling: The tool catches exceptions and continues processing other files without interrupting batch conversion

Examples

Example 1: Extract Optimized Structure

from gaussian_orca_converter import GaussianConverter

# Extract final structure from log file
converter = GaussianConverter("molecule.log", "./output")
converter.log_to_xyz(check_termination=True)

Example 2: Batch Generate ORCA Input Files

from gaussian_orca_converter import GaussianConverter

# Batch convert xyz files to ORCA input files
converter = GaussianConverter("./xyz_structures", "./orca_inputs")
converter.xyz_to_inp(
    job_type="Opt Freq",
    functional="B3LYP",
    basis_set="def2-SVP",
    nproc=16,
    maxcore=4000
)

Example 3: Create Multi-Step Calculation Input

from gaussian_orca_converter import GaussianConverter

# Create Gaussian input file with Link1
converter = GaussianConverter("molecule.log", "./output")
converter.log_to_gjf(
    method='b3lyp',
    basis='def2svp',
    extra_keywords='opt',
    link1_method='wB97M-V',
    link1_basis='def2tzvpd',
    extra_keywords_link1='freq'
)

License

This project is open source and free to use and modify.

Author Information

Please contact tkun@mail.dlut.edu.cn for any questions, feedback, or suggestions.

Changelog

• 2025-10-20: Initial release with basic file format conversion functionality