[molpro-user] orbital, ignore_error

[Tatiana Korona]

Try

orbital,ignore_error=1

Tatiana

On Mon, 19 May 2008, Sandeep Sharma wrote:

> Hello all,
>   I am running a bunch of molpro calculations one after another and dont 
> want them to stop when one of the calculations gives me an error. To avoid 
> this error I use the directive "orbital,ignore_error", but this does not seem 
> to work. Below is an example of one calcuation that fails. The error message 
> is
>
> ?Error: RHF not converged. This error exit can be avoided using the 
> IGNORE_ERROR option on the ORBITAL directive
>
> Am I using the ignore_orbital option incorrectly, how can i prevent molpro 
> from stopping the calculation after it finds that hf has not converged.
>
> Thank you,
> Sandeep.
>
> The input file that  is
>
> memory,250,m
> geometry={
> ang
> C
> H                    1    B1
> C                    1    B2       2    A1
> C                    1    B3       3    A2       2    D1      C 
> 3    B4       1    A3       4    D2      C                    4    B5       1 
> A4       3    D3      H                    3    B6       1    A5       4 
> D4      H                    5    B7       3    A6       1    D5      H 
> 6    B8       4    A7       1    D6      H                    4    B9       1 
> A8       3    D7      C                    1    r         2   the1     3 
> tau3
> H                    11   B11       1   the2  2    tau1
> H                    11   B12      12   A11      1    tau2    H 
> 11   B13      12   A12      13   D11     }
>
> B1      =              1.08362                  B2      = 
> 1.43594                  B3      =              1.43594                  B4 
> =              1.36824                  B5      =              1.36824 
> B6      =              1.08099                  B7      = 
> 1.08252                  B8      =              1.08252                  B9 
> =              1.08099                  A1      =            125.48137 
> A2      =            109.03724                  A3      = 
> 107.24035                  A4      =            107.24035                  A5 
> =            125.64245                  A6      =            126.89942 
> A7      =            126.89942                  A8      = 
> 125.64245                  D1      =           -179.95909                  D2 
> =              0.01787                  D3      =             -0.01787 
> D4      =            179.9577                   D5      = 
> 179.95272                  D6      =           -179.95272                  D7 
> =           -179.9577 B11 = 1.08336382
> B12 = 1.08336382
> B13 = 1.08336382
> A11 = 120.
> A12 = 120.
> D11 = 180.
> r=   4.99999998561858    the1=   133.255831428309    the2=   66.8815299807287 
> tau1=   86.8692437380346    tau2=  -73.6624837287626    tau3= 
> -146.461676389222 
> basis= cc-pvdz
> {hf;wf,44,1
> maxit,300
> orbital,ignore_error;
> }
>
> {multi
> orbital,ignore_error;
> occ,25;
> frozen,19;}
>
> {rs2
> orbital,ignore_Error
> }
>
>
> enddo
>

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND


`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)