[molpro-user] Strange problem

[Arik Cohen]

Hi,

I'm trying to calculate an angle scan to check the 2-body barrier. This 
is the first time I'm encountering such a problem(i have done such 
calculations in the past and have not encountered such a problem):

"STRING TOO SHORT IN GETSTR FOR VARIABLE METHODX ONLY 129 OF130 
SUBSTRINGS WILL BE RETURNED. LAST ONE IS TRUNCATED"

The file is:


*** hxeoxeh ang scan

file,2,hxeoxeh_ang_scan_b3lyp.wfu,new
file,3,hxeoxeh_ang_scan_b3lyp.aux,new

hxe=  1.768
xeo=  2.206
hxeo= 175.5
oxe=  2.206
xeoxe= 123.408
dih1= 180.0
xeh= 1.768
hxexe= 155.3719
dih2=  180.0

geometry={
angstrom,
  h
xe   1 hxe
  o   2 xeo  1 hxeo
xe   3 oxe  2 xeoxe  1 dih1
  h   4 xeh  2 hxexe  3 dih2
}

basis={
s,XE,0.712700000E+00,0.571900000E+00,0.151900000E+00
c,1.1, 0.100000000E+01
c,2.2, 0.100000000E+01
c,3.3, 0.100000000E+01
p,XE,0.123530000E+01,0.372600000E+00,0.122900000E+00
c,1.1, 0.100000000E+01
c,2.2, 0.100000000E+01
c,3.3, 0.100000000E+01
d,XE,0.451190000E+01,0.247990000E+01,0.129830000E+01,0.543500000E+00
c,1.1, 0.100000000E+01
c,2.2, 0.100000000E+01
c,3.3, 0.100000000E+01
c,4.4, 0.100000000E+01
ECP,xe,36,3;
4; ! F POTENTIAL
2, 2.24699998,-2.9890709;
2, 6.12760019,-16.861904;
2, 23.4808006,-80.859558;
1, 72.7351990,-23.830450;
6; ! S-F POTENTIAL
2, 1.24269998,36.9394646;
2, 1.45309997,-117.99052;
2, 1.92760003,217.581467;
2, 2.56839991,-132.93127;
1, 3.60890007,13.8691883;
0, 2.81739998,7.20968485;
6; ! P-F POTENTIAL
2, 1.02950001,38.2658272;
2, 1.20910001,-120.96846;
2, 1.59679997,217.598633;
2, 2.10870004,-144.18939;
1, 3.15689993,33.8059196;
0, 17.3717003,5.23532295;
6; ! D-F POTENTIAL
2, 2.25279999,-17.567451;
2, 2.73140001,46.2133026;
2, 3.76239991,-80.851013;
2, 5.32089996,97.0240936;
1, 8.73659992,-.88147599;
0, 18.9150009,8.33844185;
! HYDROGEN
s, H , 33.86500, 5.094790, 1.158790, 0.325840, 0.102741, 0.036000
c, 1.3, 0.0254938, 0.190373, 0.852161
c, 4.4, 1.000000
c, 5.5, 1.000000
c, 6.6, 1.000000
p, H , 1.500, 0.375
c, 1.1, 1.000000
c, 2.2, 1.000000
! OXYGEN
s, O , 8588.500, 1297.230, 299.2960, 87.37710, 25.67890, 3.740040, 
42.11750, 9.628370, 2.853320, 0.905661, 0.255611, 0.084500
c, 1.6, 0.00189515, 0.0143859, 0.0707320, 0.2400010, 0.5947970, 0.2808020
c, 7.9, 0.113889, 0.920811, -0.00327447
c, 10.10, 1.000000
c, 11.11, 1.000000
c, 12.12, 1.000000
p, O , 42.11750, 9.628370, 2.853320, 0.905661, 0.255611, 0.084500
c, 1.3, 0.0365114, 0.237153, 0.819702
c, 4.4, 1.000000
c, 5.5, 1.000000
c, 6.6, 1.000000
d, O , 2.584, 0.646
c, 1.1, 1.000000
c, 2.2, 1.000000
}

step = 10.0

do i = 1,18,1
   rundft;
   optg;
   method,ah;
   inactive,hxeo;
   e_b3lyp(i)=energy;
   ang_1(i)=hxeo;
   put,molden,hxeoxeh_ang_scan.molden,unknown;
   hxeo=hxeo-step
enddo

table,ang_1,e_b3lyp
save,hxeoxeh_ang_scan_b3lyp.table,new


Thanks a lot

Arik