[molpro-user] problems with contraction in RS2c
ramon at buzon.uaem.mx
ramon at buzon.uaem.mx
Thu Jul 19 15:34:36 BST 2007
Hi,
we are doing RS2 type calculations on a weakly bound complex, when using
the RS2c module we observe a jump or discontinuity in the potential at long
range(see the table below). When looking at the output of rs2c we notice
that there is a corresponding change in the number of contracted internal
and N-1 configurations used in the neighborhood of the jump. If we use
the RS2 module the problem disappears but we would like to use the more
efficient RS2c.
A similar problem had been already discussed in the mailing list(31/10/03)
for acpf calculations and Prof. Werner suggested a solution. We first
tried adding the option thresh,pnorm=0,thrdlp=1.d-8 but this had no
effect on the calculated energies. Then we tried fixing the pair list
using the option save,5000.2;start,5000.2 and in this case the problem
that appears is that when RS2 reads the wavefunction from 5000.2(in the
second point of the calculation) it complains that its overlap with the
previous CI vector is nearly zero and exits(see below the table)
Your help is appreciated
Ramon Hernandez
R(ang) R ERS2C INT-POT (INT-POT)*27211.4
37.042390 70.0 -300.3143994 -0.00079168 0.0000
10.583540 20.0 -300.3144003 -0.00079257 -0.02440715
8.466832 16.0 -300.3144039 -0.00079514 -0.09422729
7.408478 14.0 -300.3144158 -0.00079960 -0.21562064
6.350124 12.0 -300.3151163 -0.00146832 -18.41250990
5.291770 10.0 -300.3152382 -0.00150677 -19.45864921
Overlap between present and previous reference vectors
1
1 -.0000017
NO VECTOR OF INTERNAL CI OVERLAPS SUFFICIENTLY WITH REFERENCE VECTOR 1.
INCREASE NSTATI!
OVERLAP BETWEEN INITIAL AND PRESENT VECTORS
1
1 -.0000017
ovmax= 0.170665286226771260E-05 ovref= 0.170665286226771260E-05
? Error
? Insufficient overlap
? The problem occurs in cihdia
ERROR EXIT
CURRENT STACK: CIPRO MAIN
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