Subject: MP2 calculations

From: Jolanta Grembecka <[email-masked]>
Date: Fri, 18 Jun 1999 13:03:56 +0200

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