Purpose

Tools for electronic structure theory (EST) calculation (e.g. Gaussian, QChem or Molpro).

Programming Language :

• Fortran
• Bash shell script
• Gnuplot
• Python

Purpose of main category

1. check*, Check*
   • Check the status
2. get*, Get*
   • Extract the selected data
3. qsub*
   • Submit input file(s)

4. Instruction of each program

1. Bash shell script
   • calcIRCvec: Create a serious of vectors
   • checkGau: Check the status of Gaussian16 output file
   • checkMol: Check the status of Molpro output file
   • checkQch: Check the status of Q-Chem output file
   • getCoord: Extract the optimized coordinate from a Gaussian/QChem output file
   • getIRCPEC:
   • getIRCcurve: Extract IRC energy curve explicitly form G09 IRC output file
   • getIRCstruc: Extract a serious of structures form G09 IRC output file
   • getJob: Extract the job name and directory of the running jobs
   • getMOdensity:
   • getNM: Extract the normal mode eigenvector from Gaussian/QChem job
   • hartree2eV:
   • hartree2kcal:
   • plotMO:
   • qesub: Create the configuration file of EST jobs for SGE queuing system
   • rev1Dstruc:
   • run1DBond:
   • runIRC:
   • runReadMO.v2:
   • writeGauInp: Extract the coordinate and then write the input file for Gaussian program.
   • writeGauInpV:
2. Fortran
   • Vscan1D: Produce a serious of structure along a selected coordinate.
   • ComW: Find out the centre-of-mass of attached water
3. Python
4. Others