RE: MP2 calculations: PickT4



Dear Jolanta,
 the MP2 calculation dies because it does not find a working combination
 of something (maybe how to decide between RAM and disk usage). The calculation
 should run if you vary %mem or maxdisk a bit (up or down doesn't matter).
 Stefan
 ______________________________________________________________________
 Dr. Stefan Fau
 Fachbereich Chemie, AK Frenking
 Philipps-Universität Marburg
 35032 Marburg, Germany
 fau #*at*# chemie.uni-marburg.de
 > -----Original Message-----
 > From: Computational Chemistry List [mailto:chemistry-request #*at*# ccl.net]On
 > Behalf Of Jolanta Grembecka
 > Sent: Friday, June 18, 1999 1:04 PM
 > To: chemistry #*at*# ccl.net
 > Subject: CCL:MP2 calculations
 >
 >
 > Dear CCL's
 > I have a problem with MP2 calculations for a system (dimer) which
 > contains HCOO- and phosphonic analogue of leucine (LeuP). I have
 > calculated MP2 energy for whole dimer as well as for LeuP in dimer basis
 > set, but there are some problems with such calculations for HCOO- in
 > dimer basis set.
 > There is a fragment of output file:
 > ------------
 >  SCF Done:  E(RHF) =  -188.175925036     A.U. after   14 cycles
 >              Convg  =    0.6171D-08             -V/T =  1.9994
 >              S**2   =   0.0000
 >  Range of M.O.s used for correlation:     4   247
 >  NBasis=   247 NAE=    12 NBE=    12 NFC=     3 NFV=     0
 >  NROrb=    244 NOA=     9 NOB=     9 NVA=   235 NVB=   235
 >
 >  **** Warning!!: The largest alpha MO coefficient is  0.16960943D+02
 >
 >  Fully direct method using O(OVN) memory.
 >  JobTyp=1 Pass  1:  I=   1 to   9.
 >                    PickT4: no shell combinations can fit!
 >  NKLS2p=         560 NKLS2=         560 MaxCom=         499
 >  Error termination via Lnk1e in /usr/prog/g98/l906.exe.
 > ----------------
 >
 > How to resolve this problem?
 >
 > Best regards
 > Jola Grembecka
 > Institute of Organic Chemistry Biochemistry and Biotechnology
 > Wroclaw University of Technology