[molpro-user] saving dump record and using it as initial guess

[elkeshavarz5 at sci.ui.ac.ir]

Dear Daniel

By using the input you sent me, the result is the following error at  
the start of RHF calculations for the second geometry:
...
**********************************************************************************************************************************
  DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
               1      18        7.56       500      700      610       
900      950      970     1000      129      960     1100
                                           VAR     GEOM    BASINP    
SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS      S
                                          1400     1410     1200      
1210     1080     1600     1650     1700
                                            T        V       H0        
H01     AOSYM     SMH    MOLCAS    OPER

               2       9        1.35       500      610      700      
1000      520     2100     1001     2101     5000
                                           VAR    BASINP    GEOM      
BASIS   MCVARS     RHF     BASIS    CCSD     CCSD

  PROGRAMS   *        TOTAL       INT      CCSD        HF       INT   RESTART
  CPU TIMES  *         0.33      0.10      0.03      0.01      0.10      0.00
  REAL TIME  *         0.39 SEC
  DISK USED  *        56.21 MB
  SF USED    *         0.31 MB
  GA USED    *         0.00 MB       (max)       0.00 MB       (current)
   
**********************************************************************************************************************************

1PROGRAM * RHF-SCF (CLOSED SHELL)       Authors: W. Meyer, H.-J. Werner


  ?ERROR IN GET_INFO: NO DUMP RECORD:    2101.2

On the other hand, if I want to do the calculations at several  
geometries in one input file, if it does not converge at one geometry  
and I decide to skip that geometry, I have to redo the calculation for  
the last converged geometry again in order to use the result for the  
next geometry. Is there any way for escaping from this repeating?

Regards
Elham

Quoting Dan Kats <dnkats at gmail.com>:

> Dear Elham
>
> You can restart your calculation in the same input, i.e., you don't
> need a wfu file for it. Your input can look like:
>
> basis=vdz
> geometry={be1;be2,be1,r }
> r=1.6 ang
> hf
> {ccsd
> save,5000.2
> }
> r=1.7 ang
> hf
> {ccsd
> start,5000.2
> }
>
> Best wishes
> Daniel
>
> 2013/10/20  <elkeshavarz5 at sci.ui.ac.ir>:
>> Dear users
>>
>> I have convergence problem in a ccsd calculation and I have tried different
>> options suggested in the manual. Now I want to use the wf of a converged
>> calculation for another geometry as initial guess. As it is said in the
>> manual, I have printed
>>
>> file,2,Be2.wfu
>>
>> at the beginning of the input file. It proceeds without any error, but I can
>> not find the wfu file!
>> Furthermore, if I find it can I use it the same as a dump record as the
>> initial guess in another computation? like
>>
>> ccsd
>> start,Be2.wfu
>>
>> I appreciate any comment.
>> Elham Keshavarz
>>
>>
>>
>>
>>
>>
>>
>>
>> ----------------------------------------------------------------
>> University of Isfahan (http://www.ui.ac.ir)
>>
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>
>
>
> --
> Daniel Kats
> Institute for Theoretical Chemistry
> University of Stuttgart
> Pfaffenwaldring 55
> D-70569 Stuttgart, Germany
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>









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