[molpro-user] re Restarting Frequencies calculation.

[Luke Hartley Thomas]

Dear All,

I wonder if perhaps somebody could assist me with the correct input for
restarting a numereric frequencies calculation at the MCSCF level. Unfortunately
the last calculation failed before the end due to running out of queue time 10 days
into the calculation.

My original imput follows:

***,mcscf frequencies calculation

memory,200,m
file,2,bcl3-min1-mcscf-big-f.wfu
gprint,orbital=5,basis


geometry={
B1,
Cl1, B1, r1
Cl2, B1, r2, cl1, a1
Cl3, B1, r3, cl1, a2, cl2, d1
}
basis={default,sto-3g}
{hf
wf,54,1,0}
basis={default,cc-pvtz}
{hf
wf,54,1,0}
{multi
frozen,0,0
closed,13,3
occ,25,7}
frequencies

put,molden,bcl3-min1-mcscf-big-f.mld
---

I have looked at the manual, and it states that it should be possible to restart
this calculation, and says to use the restart keyword. I have tried the input with just
the z-matrix and this keyword, but the calculation fails:

Output:


 SETTING BASIS          =    CC-PVTZ


 Computing numerical hessian using default procedure for command MULTI

 *** Long output written to logfile /home/magellan/lht/bcl3-min1-mcscf-big-f-r.log ***


 Symmetry elements for unique displacements: X

 Using no symmetry

 Running default procedure: MULTI000


 Numerically approximating hessian using central gradient differences

 Task list generated. Total number of displacements:     20


 ERROR IN POSINP: CODE MULTI000                         NOT FOUND

 GA ERROR fehler on processor   0

Could somebody please indicate which other lines I require, and which I do not. I think the
calculation performed about 19 or 20 steps. Presumeably I only need to calculate the remaining one?

Many thanks for any help given,

Luke Thomas
University College London
UK