Input decks
Descriptions:
TCGMSG version of GAMESS has been employed in
Parallel Machines.
MPI version is now available.
Contact with Dr. Mike Schmidt..
"ISU" indicates that the machine is owned by Prof.
Mark S. Gordon, Iowa State University.
The boldface shows that the machine is owned by Prof. S.
Koseki, Mie University.
Caution: Since I/O is much slower in MacIntosh,
you had better repair your HDD with respect to
file-fragmentation before submission. Otherwise,
you may get CPU time twice as much as the best time.
- C4H4,
MCSCF gradient: ground state C4H4...MCSCF gradient
...100 basis functions. R.P.Johnson, M.W.Schmidt,
J.Am.Chem.Soc. 103,3244-9(1981).
Diffuse functions are important in the many zwitterionic
excited states. This run requires 60 MBytes of disk space.
Full Newton-Raphson and/or second-order SCF were used.
- C4H6
, GVB hessian: bicyclobutane...TCSCF hessian...
72 basis functions. K.A.Nguyen, M.S.Gordon, J.A.Boatz
J.Am.Chem.Soc. 116,9241-9(1994). Note that correlation of
all ten CC bonding electrons gives a transition state in the
higher symmetry D2h.
This run requires 35 MBytes of disk space.
- Ti2H8
, MP2 energy: titane dimer,
...172 basis functions. S.P.Webb, M.S.Gordon, J.Am.Chem.Soc.
117, 7195-201(1995). This run requires 450 MBytes of disk
space.
- Thymine, RHF gradient:thymine...
C5H7N3O
...SCF test ...149 AOs. Direct SCF was also used, as well as
convensional SCF.
- SPEC of Windows NT machines are:Ask Alex. A. Granovsky.
Edited by Shiro Koseki, Dr. Sci..
Uptodate on May 21, 1999.