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