(fwd) DIMENSION TOO LARGE IN DIAG2

[H. -J. Werner]

In molpro2000.1 the max dimension is equal to the max number of basis functions.
You can either recompiler the program for more basis functions (redo configure)
or change in src/util/util.f
      parameter (maxdim=maxbfn)
to
      parameter (maxdim=5000)
(this is set in the current version molpro2002.3).
Best regards
H.-J. Werner

----- Forwarded message from Akinori 2606940 Murakami <2606940 at cc.m-kagaku.co.jp> -----

From: "Akinori 2606940 Murakami" <2606940 at cc.m-kagaku.co.jp>
To: Molpro-User at stchem.bham.ac.uk
Subject: DIMENSION TOO LARGE IN DIAG2
Date: Wed, 19 Jun 2002 18:11:42 +0900
Message-ID: <49256BDD.0032C490.00 at cc.m-kagaku.co.jp>
X-Lotus-FromDomain: MCC at rsi.co.jp

Dear Sirs,

I tried to do SA-CASSCF(10,10) (158 orbitals, 116 electrons) calcultion by
Molpro2000.1,
but that calculation stopped after 1 cylce of CASSCF with the following
error message:

 DIMENSION TOO LARGE IN DIAG2:     530     500

 ERROR EXIT

Could you please teach me if it is possible to solve the above problem?

************************************************************
                    Dr. Takao Kobayashi
             Mitsubishi Chemical Corporation,
       MCC-Group Science & Technology Research Center,
   1000 Kamoshida-cho, Aoba-ku, Yokohama 227-8502, Japan

           e-mail:  tkoba at rc.m-kagaku.co.jp
           Tel:     (+81) 45-963-3834
           Fax:     (+81) 45-963-3835
************************************************************


----- End forwarded message -----

-- 
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de