[molpro-user] LT-DF-LCC2 - basis set problem

[Attila Bende]

Dear Molpro Developers,

I would like to calculate some excited state energies using the LT-DF-LCC2
method.
Unfortunately, I got an error message, connected with the basis set.
Here is my input
___________________________________
Memory,350,m;
gprint,basis,orbital=10
geomtyp=xyz
SYMMETRY,NOSYM
ORIENT,MASS
ANGSTROM
geometry={
 O          1.1810347464       -0.0000128061        2.2380322133
 C          0.1072772335       -0.0000020742        1.6960608345
 C         -1.1602575357        0.0000133102        2.5199330134
 H         -1.7611416043        0.8763485586        2.3051755107
 H         -0.8924162976        0.0000149637        3.5658600442
 H         -1.7611587723       -0.8763120307        2.3051833748
 C          0.0178023306       -0.0000009669        0.1987326525
 C         -1.1923271932       -0.0000075164       -0.4619405977
 C         -1.2436501153        0.0000002863       -1.8515525284
 C         -0.0715501908       -0.0000106455       -2.5871687874
 C          1.1569378375        0.0000157320       -1.9274375022
 C          1.2003864865        0.0000041810       -0.5456413808
 H         -2.1127427035       -0.0000176753        0.0884604002
 H         -2.1953586045        0.0000157270       -2.3484960434
 H         -0.1081150480       -0.0000383925       -3.6603585683
 H          2.0705228838        0.0000433102       -2.4915289365
 H          2.1388708037        0.0000021670       -0.0286487034
}
basis={
default,vtz
set,mp2fit
default,vtz/mp2fit
set,jkfit
default,vtz/jkfit }
hf
{lt-df-lcc2
eom,-9.1,propes=-9.1,tranes=-9.1
eomprint,popul=-1,loceom=-1 }
____________________________________________________

And the Error message:

 Orbital-basis loaded. Number of functions:            382
 Basis set CC-PVTZ-MP2FIT loaded. Number of basis functions: 969
 DF-basis CC-PVTZ/MP2FIT       loaded. Number of functions:     969
 CPU time for DF-2ext transformation (total)      0.94 sec
 ? Error
 ? empty file to sort
 ? The problem occurs in init__blkbinsrt

 GLOBAL ERROR fehler on processor   0

Any help are welcome

All the best
Attila

-- 
Dr. Bende Attila (PhD)
Senior Researcher I

***********************************************************************
National Institute of R&D of Isotopic and Molecular Technology
Str. Donath nr.65-103, C.P.700
Cluj-Napoca, R-400293, Romania
Phone:+40-264-584037, ext. 194, Fax: +40-264-420042
e-mail: bende at itim-cj.ro, attlbende at yahoo.co.uk
Web: http://www.itim-cj.ro/~bende/index.html
         http://www.researcherid.com/rid/A-6539-2008
***********************************************************************
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