[molpro-user] problems with contraction in RS2c

[ramon at buzon.uaem.mx]

 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