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

[Dan Kats]

Dear Elham

You can try to force Molpro to look for 2100.2 instead of 2101.2:

basis=vdz
geometry={be1;be2,be1,r }
r=1.6 ang
{hf;save,2000.2}
{ccsd
save,5000.2
}
r=1.7 ang
{hf;start,2000.2}
{ccsd
start,5000.2
}

Regarding your second concern: the only possibility to restart a
calculation is to use wfu files (ie, by putting "file,2,be2.wfu" in
your input). You can find the wfu file after a successful calculation
in your ~/wfu directory, or somewhere in the $TMPDIR directory
otherwise.

Best wishes
Daniel

2013/10/29  <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)
>>>
>>> _______________________________________________
>>> Molpro-user mailing list
>>> Molpro-user at molpro.net
>>> http://www.molpro.net/mailman/listinfo/molpro-user
>>
>>
>>
>>
>> --
>> Daniel Kats
>> Institute for Theoretical Chemistry
>> University of Stuttgart
>> Pfaffenwaldring 55
>> D-70569 Stuttgart, Germany
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>>
>
>
>
>
>
>
>
>
>
> ----------------------------------------------------------------
> University of Isfahan (http://www.ui.ac.ir)
>



-- 
Daniel Kats
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany