Ab initio Quantum Chemical Program Packages

• GAMESS

  　A free program package which is being developed at Iowa State University. In the package, a program (MCPgrd) to perform molecular geometry optimization with relativistic MCP method is implemented. The package also includes fragment molecular orbital (FMO) method for large-scale quantum chemical calculation.

• ABINIT-MP

  　A Japanese program package which is specially developed for FMO calculation. In ABINIT-MP, we can also run MCP calculation (just for getting Energy, Gradient is under development in our group).

• MOLCAS7

  　post-HF calculation with MOLCAS is very fast!! Probably, this is not well known, but, actually, we can perform quantum chemical calculation with MCP on this program. (MCP data required for inputs can be found here.)

• Gaussian03

  　This program includes many functions to model chemical systems. Probably, there is no need for many chemists to explain about this program.

• MOLPRO2006

  　A program package which is good at post-HF calculation with many sophisticated input commands.

Basis Sets Library

• EMSL Basis Set Exchange

• Segmented Gaussian Basis Set

  　Basis sets Library which is managed by prof. T. NORO @ Hokkaido University, Japan. In this site, we can find correlation consistent type MCP basis set, MCPxzp. If you'd like to use our MCPxzp, please visit this site!

Graphics

• MOLDEN

• PGV

• MacMolPlt

• Facio

• ChemCraft

• GaussView