PSI3 Developer Information
The PSI3 project aims to deliver a robust and efficient package of
electronic structure programs for high-accuracy computations of
small molecules. Particular emphasis has been placed on improved
portability and removing
many of the bottlenecks (basis function, memory, and file size limits)
which hindered previous versions of the program package.
| PSI3 Installation Manual: |
PDF (72 kB) |
HTML |
| PSI3 Programmer's Manual: |
PDF (305 kB) |
HTML (single-page) |
HTML (multi-page) |
| Library Documentation: |
HTML |
Recently completed additions:
- Configure script can now automatically identify BLAS and LAPACK libraries for most standard configurations. (TDC)
- SCS-MP2 added to the mp2 module. (CDS and TT)
- Dipole moments and transition dipole moments in DETCI. (CDS)
- Multi-threaded RCI DBOC code. (EFV)
- Restart capabilities for CC response calculations. (TDC)
- New transformation code (transqt2) for all CC codes with substantially reduced disk-space requirements and often better speed. (TDC)
This page was last updated on 11 April 2007.