Convert Gaussian gjf input files to XYZ format. 将Gaussian gjf输入文件转换为XYZ格式。 Use when agent needs to convert molecular structure files from Gaussian input format (.gjf) to XYZ format for visualization or use with other computational chemistry software. 当智能体需要将Gaussian输入格式(.gjf)的分子结构文件转换为XYZ格式用于可视化或其他计算化学软件时使用。
Convert Gaussian gjf files to XYZ format. Supports single file conversion and batch processing.
# Single file conversion
python scripts/gjf2xyz.py input.gjf
# Specify output file
python scripts/gjf2xyz.py input.gjf -o output.xyz
# Batch conversion
python scripts/gjf2xyz.py ./gjf_directory/ -o ./xyz_directory/
from scripts.gjf2xyz import convert_gjf_to_xyz, batch_convert
# Convert single file
output_path = convert_gjf_to_xyz("molecule.gjf", "molecule.xyz")
# Batch conversion
converted_files = batch_convert("./gjf_files/", "./xyz_files/")
%chk=molecule.chk
# hf/3-21g
Title Card Required
0 1
C 2.21210000 0.98250000 -0.58720000
H 2.46010000 0.50290000 0.38600000
...
56
Title Card Required
C 2.21210000 0.98250000 -0.58720000
H 2.46010000 0.50290000 0.38600000
...