[molpro-user] Re: CASSCF Error

[Xinzheng Yang]

Unfortunately, I do not have the source code of Molpro. We just bought
executable program package. Is there any other way to overcome this?

On Apr 1, 2005 4:19 PM, Jacek Klos <jakl at tiger.chem.uw.edu.pl> wrote:
> The way I know how to overcome this
> error is to extend number of records in dump files.
> You need to recompile  Molpro with parameter 'maxset' set to larger
> value ( I used 500 in my case). This parameter is hardcoded in
> molpro2002.6/src/common/dumpinfor and molpro2002.6/src/common/dumpinfow
> files.
> Best regards
> Jacek Klos
> ------>
> Dear Molpro users,
> 
> When I do a CASSCF calculation with 22 states or more, Molpro always
> meet the following problem:
> 
> State-averaged charge density matrix saved on record  2140.2 (density
> set49)
> 
> ?ERROR IN WRITE_DUMP: TOO MANY ENTRIES IN RECORD    2140.2  WHEN
> WRITING DENSITY/SPIN SET=50
> 
> ERROR EXIT
> CURRENT STACK:      MAIN
> 
> Does anyone has any suggestion of this problem?
> 
> Thank you very much!
> --
> Xinzheng Yang
> Institute for Theoretical Chemistry,
> The University of Texas at Austin
> 
> Jacek A. Klos
> ---------------------------------
> Quantum Chemistry Laboratory     |
> Department of Chemistry          |
> University of Warsaw             |
> Pasteura 1 Street                |
> 02-093 Warsaw                    |
> Poland                           |
> (+4822)8220211 ext. 213          |
> e-mail: jakl at tiger.chem.uw.edu.pl|
> ---------------------------------
> 
> 


-- 
Xinzheng Yang
1307 Larkwood Dr.
Austin, TX 78723-2536