[molpro-user] Another error in MRCI.
Wang Mingwei
mingwei6114 at gmail.com
Tue Sep 12 05:04:09 BST 2006
Hello,
I do series of MRCI calculation for BrCl of given internuclear separations
between 1.6 and 6.0 Å.
When the separation is smaller than 2.2 Å the following same errors occur:
Number of core orbitals: 14 ( 8 3 3 0 )
Number of closed-shell orbitals: 5 ( 2 1 1 1 )
Number of active orbitals: 8 ( 4 2 2 0 )
Number of external orbitals: 150 ( 56 36 36 22 )
Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state
averaged)
Coulomb and exchange operators available. No transformation done.
Number of p-space configurations: 6
Removal of internal vectors e(1)< 0.1000000E-14
e(1).le.1.d-15 -0.4701101E-15
Catastrophic failure in diagonalization(hsdel)
The expansion set has become singular
This difficulty can arise for many reasons
Sometimes it helps to redefine P space
Otherwise, try increasing or decreasing reference space or nstati
ERROR EXIT
CURRENT STACK: CIPRO MAIN
But when the distance is larger than 2.2 Å, MRCI convergence normally.
So, what is reason?
The following is the input file:
***BrCl***
memory,90,m
gprint,orbital,basis
geometry={angstrom;
BR;
CL,BR,2.15;}
basis={spdfg,BR,cc-pVQZ-DK;c;
s,BR,0.442700000E-01;
p,BR,0.305130000E-01;
d,BR,0.829000000E-01;
f,BR,0.174800000E+00;
g,BR,0.311000000E+00;
spdfg,CL,cc-pVQZ-DK;c;
s,CL,0.519000000E-01;
p,CL,0.376000000E-01;
d,CL,0.952000000E-01;
f,CL,0.217000000E+00;
g,CL,0.378000000E+00;}
dkroll=1;
hf;
occ,13,6,6,1;wf,52,1,0;
multi;occ,14,6,6,1;core,8,3,3;closed,10,4,4,1;
wf,52,1,0;state,3;wf,52,1,2;state,3;wf,52,2,0;state,2;wf,52,2,2;state,2;
wf,52,3,0;state,2;wf,52,3,2;state,2;wf,52,4,0;state,2;wf,52,4,2;state,3;
mrci;occ,14,6,6,1;core,8,3,3;closed,10,4,4,1;wf,52,1,0;
option,nstati=6;state,3;
e_10(1)=energd(1)
e_10(2)=energd(2)
e_10(3)=energd(3)
mrci;occ,14,6,6,1;core,8,3,3;closed,10,4,4,1;wf,52,1,2;
option,nstati=6;state,3;
e_12(1)=energd(1)
e_12(2)=energd(2)
e_12(3)=energd(3)
mrci;occ,14,6,6,1;core,8,3,3;closed,10,4,4,1;wf,52,2,0;
option,nstati=4;state,2;
e_20(1)=energd(1)
e_20(2)=energd(2)
mrci;occ,14,6,6,1;core,8,3,3;closed,10,4,4,1;wf,52,2,2;
option,nstati=4;state,2;
e_22(1)=energd(1)
e_22(2)=energd(2)
mrci;occ,14,6,6,1;core,8,3,3;closed,10,4,4,1;wf,52,4,0;
option,nstati=4;state,2;
e_40(1)=energd(1)
e_40(2)=energd(2)
mrci;occ,14,6,6,1;core,8,3,3;closed,10,4,4,1;wf,52,4,2;
option,nstati=6;state,3;
e_42(1)=energd(1)
e_42(2)=energd(2)
e_42(3)=energd(3)
table,e_10;digits,8;
table,e_12;digits,8;
table,e_20;digits,8;
table,e_22;digits,8;
table,e_40;digits,8;
table,e_42;digits,8;
In addition, in this work the basis set cc-pvqz-dk is used and one more
diffusion function is added to s,p,d,f,g respectively.
However, I have suceeded to do such similar a series of calculation using
one smaller cc-pvtz-dk basis set.
So, does the error be involved in the size of basis set?
Thanks a lot.
mingwei
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