[molpro-user] LT-DF-LCC2 error

[Mohammad Momeni Taheri]

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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