[molpro-user] orbital, ignore_error

Sandeep Sharma sandeeps at MIT.EDU
Mon May 19 15:59:26 BST 2008


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




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