Dear Molpro users,<br /><br />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:<br />1)
Perform a normal ci calculation opening two new files;<br />2) Save the ci wavefunction after each
iteration;<br />3) Killed the calculation after, lets say, 3 or 4 iterations;<br />4) Performed a
new job, going directly to the ci directive and restarting the two files;<br />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.<br /><br />Here is my first input:<br
/> <br />file,1,cf3cl.int,new<br />file,2,cf3cl.wfu,new<br
/>gprint,orbitals=6,civector   <br />symmetry,x <br
/>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<br />gexpec,dm,sm,qmrr<br
/>basis={f=aug-cc-pvdz,c=aug-cc-pvdz,cl=d-aug-cc-pvdz}<br />r1=1.762 ang<br />r2=1.323 ang<br
/>theta=110.3<br />dih=119.963 <br
/>hf                                  
<br />mcscf<br />occ,18,8;<br />closed,16,7;<br />frozen,5;<br />wf,50,1,0;state,3;<br
/>wf,50,2,0;state,2;<br />natorb,2140.2;<br />maxiter,30;<br />ci<br />save,-5000.2;<br
/>occ,18,8;<br />closed,16,7;<br />core,5;<br />wf,50,2,0;<br />state,1;<br />ref,1;<br
/>natorb,2140.2;<br />put,molden,cf3cl_19.molden<br /><br />In the second input I have the
following:<br /><br />file,1,cf3cl.int,new<br /> file,2,cf3cl.wfu,new<br /> goto,ci;<br />ci<br
/>restart,1,2;<br /><br />**********************************************<br />Elizete Ventura do
Monte<br />Laboratório de Química Quântica Computacional<br />Departamento de
Química<br />Universidade Federal da Paraíba<br
/>*********************************************