### Complete list of programs related to computational chemistry developed by Tian Lu

**Multiwfn****: One of the most powerful and popular wavefunction analysis programs** **Molclus****: A very easy-to-use program for searching cluster configurations and molecular conformations** **Shermo****: Calculating various thermodynamic properties and partition function of molecules in gas phase** - OfakeG: Generating fake Gaussian output file based on ORCA output file, so that GaussView can visualize ORCA result
- sobMECP: Searching minimum energy crossing point (MECP) based on Gaussian
- Hess2freq: Loading Hessian matrix from .fch file and then computing harmonic frequencies
- optDFTw: Tuning ω parameter of long range corrected functional
- genmixmem: A tool to flexibly generate bilayer membrane consisted of various type of molecules
- Saint: A simple DFT and ab-initio program
- gau_xtb: An interface code for combined use of Gaussian and Grimme's xtb programs
- gau_orca: An interface code for combined use of Gaussian and ORCA programs
- dimerscan: A utility for facilitating calculation and study of variation curve of SAPT components with respect to change of interval between two monomers
- simpIOp940: Simplifying output file of CIS/TDDFT task of Gaussian when IOp(9/40=x) is employed
- adddiffuse: Adding diffuse functions for basis set by means of even-tempered manner
- optflag/setcharge: Facilitating setting up optimization flag and MM charges in Gaussian input file
- enecalc: Automatic extracting single point energies from Gaussian task and performing customized operations
- 蜘蛛池租用: Analyzing and performing mathematical operations for Gaussian-type cube files
- IRCsplit & SCANsplit: Yielding wavefunction file for each point of IRC and Scan tasks of Gaussian
- GauIRC2xyz: Converting output file of IRC task of Gaussian to .xyz trajectory file
- MOPAC2xyz: Converting output file of optimization task of MOPAC to .xyz trajectory file
- GauMD2xyz: Converting trajectory of Gaussian ADMP/BOMD task from .fch/.out/.log file to .xyz trajectory file
- itp2rtp: Converting .itp file produced by the PRODRG on-line tool to .rtp file
- vodaconv: Converting format of volumetric data
- ddtdp: Converting point distribution generated by g_anaeig of GROMACS into probability distribution for making free energy maps
- grostat: An analysis and statisical tool for .gro file of GROMACS
- ba2r: Interconverting atomic/residue B-factor/RMSF