snljty/GauEXTDFTD4 snljty/GauEXTDFTD4

  • Stars
    star
    3
  • Rank 3,963,521 (Top 79 %)
  • Language
    C
  • Created almost 4 years ago
  • Updated almost 4 years ago
Twitter logo Share LinkedIn logo Share Facebook logo Share
snljty/GauEXTDFTD4
github

snljty

Reviews

There are no reviews yet. Be the first to send feedback to the community and the maintainers!

Repository Details

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).

More Repositories

1

charge_transfer_integral

Invoke Multiwfn to compute inter-molecule charge transfer integral using site-energy correction method.
Roff
7
star
2

fsort

A sort library with pure Fortran.
Fortran
6
star
3

extract_trajectory_parameters

extract geometry parameters from a multi-frame xyz format trajectory file.
C
3
star
4

GauRigidScanSplit

Split Gaussian rigid scan output file to a multi-frame xyz file.
C
2
star
5

GauRelaxedScanSplit

Split structures of a Gaussian relaxed scan task and combine into a multi-trajectory xyz file.
C
2
star
6

extract_homo_lumo

Extract HOMO and LUMO energies from output file of Gaussian or ORCA Single Point Energy task.
Shell
2
star
7

GauFinalOptCoord

Extracts final coordinates of a Gaussian optimization task and writes to a standard xyz format file.
C
2
star
8

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。
Tcl
2
star
9

Gauopt2xyz

Convert a output file of the trajectory of a Gaussian optimization task into a multi-trajectory xyz file.
C
1
star
10

HLikeWF

The hydrogen-like atomic wave functions.
Python
1
star
11

optimize_w_tuned_DFT_w

A C distribution of optimizing w (literally omega) in long-range correction DFT functionals.
C
1
star
12

split_multi_frame_xyz

Split multi-frame xyz files to individual files.
C
1
star
13

list_node_info

List basis information of main board, CPU, memory and disk of a node.
Shell
1
star
14

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.
C
1
star