PSI3 Workshop, November, 2003
| Friday, November 21st | |
| 9:00-10:00 AM | Introduction to PSI3 -- TDC |
| Topics: | Overview of PSI3's capabilities |
| Tutorial on running basic calculations | |
| Input file structure | |
| PSI3 modules | |
| 10:30-11:30 AM | Building PSI3 -- EFV |
| Topics: | CVS checkout |
| Configuration, compilation, and testing | |
| 1:30 PM - 2:00 | PSI3 Goals and Strategy -- CDS |
| 2:00 PM - 6:00 | The PSI3 Infrastructure -- TDC, EFV, CDS, and RAK |
| Topics: | The basic libraries: libipv1, libpsio, libciomr, libchkpt |
| Essentials of a PSI3 C-language program | |
| Tutorial with a "real life" example program | |
| PSI3 Makefiles and debugging | |
| Saturday, November 22nd | |
| 9:00 AM - ?? | Small-Group Sessions on Advanced Programming Topics |
| Topics: | Integral libraries -- EFV |
| DPD library and the coupled cluster codes -- TDC | |
| Determinant-based CI and CASSCF codes -- CDS | |
| Geometry optimization with Optking -- RAK | |
Sample PSI3 Input Files
Example1: cc-pVDZ/SCF H2OExample2: cc-pVDZ/CCSD(T) CN
Example3: 6-31G**/MP2-R12/A BH
Files for PSI3 Infrastructure Sessions
A simple Makefile for developing new PSI3 programs.The sample input file for the "real life" example program we'll construct on Friday is available here.
The minimal C-language PSI3 program is available here.
PSI3 To-Do List
- Add literature citations to PSI documentation (Nate and Micah)
- If cscf doesn't converge, fail and don't clean scratch (Nick)
- Document all keywords for each module in appendix
- Printing options make more consistent (to be discussed)
- tocprint print out contents of entries
- multi or multp (discuss.. should both be supported)
- improved guess for SCF
- gradient by finite diffs: available for ALL methods, also 5pt formula
- Output from each module should be clear
- Update documentation on how to up ang mom after compilation
- Failures in make tests will leave scratch files, not cleaned by make clean
Completed From To-Do List
- Let psi3 driver take stdout as argument; stdin still won't work (Christopher)
- DETCI output in the first DETCAS iteration (Micah)
- Document command-line arguments for psi3 (Micah)
- freeze_core keyword (Micah)
- Gaussian to psi3 basis set converter bug fix (Nathan and Berhane)
- Make BODC an alias for DBOC (Micah)
- Put some of the features from geom program into input (Micah and David)
Photos
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(Upper left) Workshop attendees enjoy an
engrossing presentation; (Upper right) Rollin King gives an overview
of EOM-CC capabiities in PSI; (Lower left) Arteum Bochevarov (left
-- not the chef), Edward Valeev, Micah Abrams, and John Sears at Inoko's
Restaurant in Athens; (Lower right) Micah, John, and Daniel Crawford
at Inoko's.