[molpro-user] LT-DF-LCC2 error

[Scott McKechnie]

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
}
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20141210/d0f5fd41/attachment.html>