Contents

• Introduction to NRLMOL
  • What is NRLMOL ?
  • What can NRLMOL do?
  • Why should I use NRLMOL ?
  
  
• System files
  • programs
    • cluster
    • specsym
  • PARAMS
  • compiling
  
  
• Input files for NRLMOL
  • The CLUSTER file
    • 1 GGA-PBE*GGA-PBE
    • 2 GRP
    • 3 7
    • 4-9 x.xx y.yy z.zz N AAA
    • 10 c.c s.s
  • The GRPMAT file
  • SYMBOL
    • 1: LBFGS
    • 2: GGA-PBE*GGA-PBE
    • 3: OLDMESH
    • 4: 1 NUMBER OF SYMBOLIC FILES
    • 5: ISYMGEN = INPUT
    • 6: 4 NUMBER OF SYMBOLS IN LIST
    • 7: 2 NUMBER OF NUCLEI
    • 8-9: 1.0 1 1 1
    • 10, 15, 20: 1 CALCULATION BY ISETUP
    • 11, 12, 16, 17, 21, 22: ALL-aaannn = x.xxxxxx y.yyyyyy z.zzzzzz UPO
    • 13, 18, 23: ELECTRONS = u.uu d.dd
    • 14, 19, 24: EXTRABASIS = 0
  
  
• Files useful for specific purposes
  • RHOGRID
  • WFGRID
  
  
• Output Files
  • FRCOUT
  • XMOL.DAT
  • SUMMARY
  • VIBINP
  • DIPOLE
  • ATOMSPH
  
  
• Doing things with NRLMOL
  • The structure of methane
  • Vibrational spectra of methane
  • polarizability of IBr
  
  
• Bibliography
• About this document ...