[molpro-user] how to restart an unfinished ci calculation

Elizete Ventura do Monte elizete at quimica.ufpb.br
Tue Aug 17 14:46:32 BST 2010



Dear Molpro users,

I would like to know how to restart an unfinished ci calculation. Is
it possible? I tried the following, in order to simulate an unfinished ci calculation:
1)
Perform a normal ci calculation opening two new files;
2) Save the ci wavefunction after each
iteration;
3) Killed the calculation after, lets say, 3 or 4 iterations;
4) Performed a
new job, going directly to the ci directive and restarting the two files;
However, the
program always restarts from the first iteration, not from the last finished iteration (3 or 4).
What should I do ? Any help is greatly appreciated.

Here is my first input:
 
file,1,cf3cl.int,new
file,2,cf3cl.wfu,new
gprint,orbitals=6,civector   
symmetry,x 
geometry={cl;c,cl,r1;f1,c,r2,cl,theta;f2,c,r2,cl,theta,f1,dih;f3,c,r2,cl,theta,f1,-dih}  
!Z-matrix geometry input
gexpec,dm,sm,qmrr
basis={f=aug-cc-pvdz,c=aug-cc-pvdz,cl=d-aug-cc-pvdz}
r1=1.762 ang
r2=1.323 ang
theta=110.3
dih=119.963 
hf                                  

mcscf
occ,18,8;
closed,16,7;
frozen,5;
wf,50,1,0;state,3;
wf,50,2,0;state,2;
natorb,2140.2;
maxiter,30;
ci
save,-5000.2;
occ,18,8;
closed,16,7;
core,5;
wf,50,2,0;
state,1;
ref,1;
natorb,2140.2;
put,molden,cf3cl_19.molden

In the second input I have the
following:

file,1,cf3cl.int,new
 file,2,cf3cl.wfu,new
 goto,ci;
ci
restart,1,2;

**********************************************
Elizete Ventura do
Monte
Laboratório de Química Quântica Computacional
Departamento de
Química
Universidade Federal da Paraíba
*********************************************
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