[molpro-user] LT-DF-LCC2 error

[Daniel Kats]

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