[molpro-user] LT-DF-LCC2 error

[Scott McKechnie]

Dear all,

Many thanks for the replies, the addition of gdirect worked.

Best wishes,

Scott

On 11 December 2014 at 16:44, Daniel Kats <dnkats at gmail.com> wrote:
>
> Dear Scott
>
> It is indeed required to set gdirect explicitly in the input file. It is
> fixed now in the development version of Molpro.
>
> Best wishes
> Daniel
>
> On Wed, Dec 10, 2014 at 7:02 PM, Mohammad Momeni Taheri <
> momenita at ualberta.ca> wrote:
>
>> Dear Scott,
>>
>> Try the following input:
>>
>>  gdirect
>>  symmetry,nosym
>>  angstrom
>>  geometry={
>>  O                 -0.09259259    0.04629630    0.00000000
>>  H                  0.86740741    0.04629630    0.00000000
>>  H                 -0.41304717    0.95123213    0.00000000
>>  }
>>
>>  basis={
>>  default,vdz
>>  set,mp2fit
>>  default,vdz/mp2fit
>>  set,jkfit
>>  default,vdz/jkfit }
>>  hf
>>  {lt-df-lcc2
>>  eom,-4.1}
>>
>> For more info regarding the gdirect calculations please consults the
>> MOLPRO webpage:
>> http://www.molpro.net/info/2012.1/doc/manual/node131.html
>>
>> Best wishes,
>> Mohammad
>>
>>
>> On Wed, Dec 10, 2014 at 7:08 AM, Scott McKechnie <mckechnj at tcd.ie> wrote:
>>
>>> Dear all,
>>>
>>> I am trying to run a LT-DF-LCC2 calculation but got the error message
>>> below. Another user posted about the same problem in July 2013 but I
>>> couldn't find any reply (see "LT-DF-LCC2 - basis set problem").
>>>
>>> Orbital-basis loaded. Number of functions:             24
>>> DF-basis CC-PVDZ/MP2FIT       loaded. Number of functions:      84
>>> CPU time for DF-2ext transformation (total)      0.02 sec
>>> ? Error
>>> ? empty file to sort
>>> ? The problem occurs in init__blkbinsrt
>>> GLOBAL ERROR fehler on processor   0
>>>
>>>
>>> My input file is:
>>>
>>> memory,50,m
>>> angstrom
>>> symmetry, nosym
>>> geomtyp=xyz
>>> geometry={
>>> 3
>>> h2o
>>> O                 -0.09259259    0.04629630    0.00000000
>>> H                  0.86740741    0.04629630    0.00000000
>>> H                 -0.41304717    0.95123213    0.00000000
>>> }
>>> basis={
>>> default,vdz
>>> set,mp2fit
>>> default,vdz/mp2fit
>>> set,jkfit
>>> default,vdz/jkfit }
>>> hf
>>> {lt-df-lcc2
>>> eom,-4.1
>>> }
>>>
>>>
>>> _______________________________________________
>>> Molpro-user mailing list
>>> Molpro-user at molpro.net
>>> http://www.molpro.net/mailman/listinfo/molpro-user
>>>
>>
>>
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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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