snljty/extract_trajectory_parameters

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Created over 3 years ago
Updated over 3 years ago

snljty/extract_trajectory_parameters

snljty

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extract geometry parameters from a multi-frame xyz format trajectory file.

charge_transfer_integral

Invoke Multiwfn to compute inter-molecule charge transfer integral using site-energy correction method.

fsort

A sort library with pure Fortran.

GauEXTDFTD4

an external interface for Gaussian to invoke Grimme's DFT-D4 for single-point energy, optimization (or frequency int later version,, the bug is not fixed yet).

GauRigidScanSplit

Split Gaussian rigid scan output file to a multi-frame xyz file.

GauRelaxedScanSplit

Split structures of a Gaussian relaxed scan task and combine into a multi-trajectory xyz file.

extract_homo_lumo

Extract HOMO and LUMO energies from output file of Gaussian or ORCA Single Point Energy task.

GauFinalOptCoord

Extracts final coordinates of a Gaussian optimization task and writes to a standard xyz format file.

IRC_scripts

一些制作Gaussian程序跑出IRC每个点的DORI和Mayer键级分析的脚本。

Gauopt2xyz

Convert a output file of the trajectory of a Gaussian optimization task into a multi-trajectory xyz file.

HLikeWF

The hydrogen-like atomic wave functions.

optimize_w_tuned_DFT_w

A C distribution of optimizing w (literally omega) in long-range correction DFT functionals.

split_multi_frame_xyz

Split multi-frame xyz files to individual files.

list_node_info

List basis information of main board, CPU, memory and disk of a node.

GauExtGCP

An interface for Gaussian External with Grimme's gCP, so that the optimization task of Gaussian can be run with gCP. See manual/README.md for details.