[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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