Mingda Zhang (@snljty)
github

snljty

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  • Stars
    star
    35
  • Global Rank 436,431 (Top 16 %)
  • Followers 15
  • Following 9
  • Registered over 5 years ago
  • Most used languages
    C
         60.0 %
    Shell
         13.3 %
    Python
         6.7 %
    Fortran
         6.7 %
    Tcl     6.7 %
    Roff     6.7 %
  • Location 🇨🇳 China
  • Country Total Rank 46,584
  • Country Ranking
    Tcl     64
    Fortran
         70
    Roff     74
    C
         3,402
    Shell
         4,506

Top 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

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).
C
3
star
5

GauRigidScanSplit

Split Gaussian rigid scan output file to a multi-frame xyz file.
C
2
star
6

GauRelaxedScanSplit

Split structures of a Gaussian relaxed scan task and combine into a multi-trajectory xyz file.
C
2
star
7

extract_homo_lumo

Extract HOMO and LUMO energies from output file of Gaussian or ORCA Single Point Energy task.
Shell
2
star
8

GauFinalOptCoord

Extracts final coordinates of a Gaussian optimization task and writes to a standard xyz format file.
C
2
star
9

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
10

Gauopt2xyz

Convert a output file of the trajectory of a Gaussian optimization task into a multi-trajectory xyz file.
C
1
star
11

HLikeWF

The hydrogen-like atomic wave functions.
Python
1
star
12

optimize_w_tuned_DFT_w

A C distribution of optimizing w (literally omega) in long-range correction DFT functionals.
C
1
star
13

split_multi_frame_xyz

Split multi-frame xyz files to individual files.
C
1
star
14

list_node_info

List basis information of main board, CPU, memory and disk of a node.
Shell
1
star
15

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