[molpro-user] Way to ignore error and continue calculations without exit?

[Zhongqi JIN]

Hello all,

I am using do loop to run a bunch of molpro calculations one after
another in one job, i.e. change the bond length/atom distance
repeatedly and calculate energy respectively. Sometimes, calculation
with one specific bond length failed and the whole job stop and exit.
I don't want them to stop when one of the calculations gives me an
error. I want molpro to ignore or bypass this error, stopping just
this calculation and continue to next bond length and finish the whole
job.

For the convergence error, I can use nocheck card to ignore the error.
 But for other kind of error, such as “BASIS LINEARLY DEPENDENT OR
WRONG S” or “Insufficient overlap”. I have no idea how to do bypass
them.

I have tried the STATUS, CLEAR and STATUS,IGNORE card, It did check
the succeeded calculations and give me OK status but when the
calculation failed it did not ignore the error and the job stop and
exit again.

I have searched google and several forum but no luck. I really need
some help. Please help me!

Thank you so much.

Best Regards,

Chung

Attached my sample input file and Error message.

***,
memory,150,M
file,1,h3.int,new
file,2,h3.wfc,new

gthresh,energy=1.0d-12
gthresh,twoint=1.0d-12

geom={
x,z
noorient
zmat
x
x2 x 1.0
H3 x r x2 90
H1 x 0.5*rh2 x2 90 H3 theta
H2 x 0.5*rh2 x2 90 H1 180
endz
}

basis={spdfg,h,aug-cc-pV5Z;c;}
rh2v=[2.801] bohr
thetav=[0.0] deg
rv=[2.9,2.7,2.5,2.3,2.1] bohr

do j=1,#thetav

theta=thetav(j)

do i=1,#rh2v

rh2=rh2v(i)

do k=1,#rv
r=rv(k)

{multi
maxiter,100;
start,atdens;

config;
occ,3,0,0,0
closed,0,0,0,0
wf,3,1,1;state,2;
natorb,2143.2,ci,print=5}

{ci,nocheck
maxiter,100;
state,1,2;
occ,3,0,0,0
closed,0,0,0,0
core,0,0,0,0
wf,3,1,1
natorb,3100.2,print=5
}
status,multi,ci,clear;
enddo; enddo; enddo
---

 ? Error
 ? Insufficient overlap
 ? The problem occurs in cihdia

 GA ERROR fehler on processor   0
tmp = /home/yunchung/pdir//share/apps/molpro/molpro2006.1/bin/molprop_2006_1_i8_x86_64_tcgmsg.exe.p
 Creating: host=compute-2d-0-7.local, user=yunchung,
           file=/share/apps/molpro/molpro2006.1/bin/molprop_2006_1_i8_x86_64_tcgmsg.exe,
port=57208