[molpro-user] Continuing a previous calculation involving do loops

[Robin Shannon]

Hi all

I am trying to run a potential energy surface scan over one co-ordinate and having to deal with a 48 hour limit on the cluster I am using. 

Does anyone have any advice on restarting a calculation, including remembering any stored variables and also remembering the most recent geometry in a scan. The manual mentions the possibility of jumping into do loops but it is a little sparse on this and restarting a calculation in general.

The input is below

***,Acetaldehyde_TS_opt
memory, 200, m
file,1, Acetaldehyde_TSrelaxed_1_0.int    !allocate permanent integral file
file,2, Acetaldehyde_TSrelaxed_1_0.wfu    !allocate permanent wave-function (dump) file
file,3, Acetaldehyde_TSrelaxed_1_0.aux

   B1  =           1.09083250
   B2  =           1.09080368
   B3  =           1.08643156
   B4  =           1.49847806
   B5  =           1.00000000
   B6  =           1.18952656
   B7  =           1.00000000
   B8  =           0.97014423
   A1  =         106.87620507
   A2  =         111.11395446
   A3  =         110.78545420
   A4  =         112.61549592
   A5  =         126.63236834
   A6  =         118.33149615
   A7  =         100.49458496
   D1  =        -121.06867790
   D2  =        -120.87509842
   D3  =        -179.50112073
   D4  =          -0.11520130
   D5  =        -161.45577126
   D6  =         153.21977629

angstrom
geometry={
 C
 H                  1              B1
 H                  1              B2    2              A1
 H                  1              B3    3              A2    2              D1
 C                  1              B4    4              A3    2              D2
 H                  5              B5    1              A4    4              D3
 O                  5              B6    1              A5    4              D4
 O                  6              B7    1              A6    7              D5
 H                  8              B8    5              A7    1              D6
}


ii=0

do i=1,20
ii=ii+1
 B7=B7+0.05

basis=avdz

 {rhf;start,0}

 rmp2
 
{optg;
 inactive, B7;
 }

 emp2(ii)=energy

 basis=avtz

 {rhf;start,0}
 uccsd(t)-f12a
   
 eavtz(ii)=energy
 B1(ii)=B7

   
 enddo

{table,B1,emp2,eavtz   !produce a table with results
head,O-H bond ,romp2 avdz,CCSD(T)avtz    !modify column headers for table
save,B1_0.tab                          !save the table in file h2o.tab
title, Relaxed Scan with C-O bond fixed to 1.0 ang   !title for table
}    

Any suggestions or information on molpro restart capabilities would be greatly appreciated.

Many thank

Robin