[molpro-user] Error: "Basis cc-pvtz-f12 F for H not found"

Anders Steen Christensen andersx at chem.wisc.edu
Tue Mar 24 19:56:51 GMT 2015


Hi,

I am trying to do a DF-LCCSD(T)-F12/VQZ-F12 calculation on a cluster. The
exact input is further below.

With the VTZ-F12 basis set everything is fine. With the VQZ-F12 basis set,
however, the DF-Hartree-Fock part of the calculation converges nicely, but
when the LCCSD part of the calculation is starting I get the following
error (see below).


" Basis cc-pvtz-f12  F for H not found
 ? Error
 ? Basis not found
 ? The problem occurs in get_libbasis"


The same error occures at the DF-LMP2-F12/VQZ-F12 level, but interestingly
not at the DF-MP2-F12/VQZ-F12 level (with no "L").

It also seems mysterious, why Molpro is trying to locate Hydrogen f for
cc-pvtz-f12 when I am asking for the cc-pVQZ-f12 basis?

I check the file
/opt/molpro/molprop_2012_1_Linux_x86_64_i8/lib/cc_pvqz_f12.libmol and it
does indeed contain correct cc-pVQZ-f12 basis set (as far as I can tell).

I am using version Molpro version 2012.1.17, compiled with ifort
2013.5.192, linked to MKL BLAS.


Any help would be very much appreciated!

Thanks,
/Anders




== OUTPUT: =========================



 ...

 Input parameters for LOCAL:

 LOCAL   =   -1.000000
 RESTDOM =    0.000000

1PROGRAM * CCSD (Closed-shell coupled cluster)     Authors: C. Hampel,
H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992

                              Local implementation by C. Hampel and H.-J.
Werner, 1996
                                    M. Schuetz, G. Hetzer, and H.-J.
Werner, 1999
                                  CCSD-F12 implementation by  H.-J. Werner,
2007

                   Density fitting integral evaluation by F.R. Manby,
2003,2007, G. Knizia, 2010


 Setting use_dist= 1

 Generating union of orbital basis set VQZ-F12 and corresponding OPTRI basis

 Basis cc-pvtz-f12  F for H not found
 ? Error
 ? Basis not found
 ? The problem occurs in get_libbasis

 GLOBAL ERROR fehler on processor   0

==================================



== INPUT: ==========================
geomtyp=xyz
geometry={
48

 C1          0.0000000018    -0.0000000006    -0.0000000027
 O2         -0.6504150749    -0.6580847890     1.0718143317
 H3         -0.5572153310    -1.6065879575     0.9465324612
 H4         -0.3445546236    -0.4694424574    -0.9297111891
 H5          1.0615924216    -0.2698178587     0.0606370948
 C6         -0.3133922047     1.4923120597     0.1459908121
 H7          0.1208989522     1.8657239310     1.0744205431
 H8          0.1682492797     2.0641472198    -0.6479430833
 H9         -1.3988118951     1.5858689280     0.1205112481
 O10         -0.2449451713     2.2800280788    -3.2767355658
 H11         -0.8418213628     1.6732053220    -2.8388579643
 H12         -0.6492781462     2.5261752290    -4.1086960612
 O13          0.3291153303     0.4559449471     3.5334884513
 H14          1.0554501578     0.7033531175     2.9612483307
 H15         -0.2076932799    -0.0966914749     2.9654555828
 O16         -2.2735008242     0.3725951708    -2.8071711060
 H17         -2.2207403389    -0.5751014820    -2.9309419643
 H18         -2.6146885188     0.4409623854    -1.9154599870
 O19          2.5519498512     1.4184769451     1.9344905057
 H20          3.4061837702     1.6864076537     2.2732077726
 H21          2.8963189980     1.2712036911     1.0536089477
 O22         -0.2148494109    -3.4755701609     0.3752015897
 H23          0.1022905774    -3.5429606158     1.2758194857
 H24         -0.7955747607    -4.2317097452     0.2900967378
 O25          0.5997671181    -1.6500138734    -3.9604263579
 H26         -0.0635764318    -1.0824575045    -4.3529654551
 H27          0.0450675504    -2.1308633809    -3.3461593314
 O28         -1.2921787332    -2.2829684832    -2.2241100002
 H29         -1.5200917847    -3.1776045370    -2.4769218118
 H30         -1.3391525609    -2.3796360312    -1.2729629643
 O31          2.6049531498     0.1052689240    -2.3894278859
 H32          2.1091029034    -0.7081220728    -2.2958359035
 H33          2.8069780635     0.3252670534    -1.4800222583
 O34          1.7397190912    -2.9187635839    -1.1503458504
 H35          2.4064981057    -2.8190509005    -0.4708644552
 H36          0.9567673452    -2.9867319324    -0.6039039910
 O37          2.2342678424    -2.4578475389     2.4948726873
 H38          2.6498642665    -3.0489475090     1.8670890638
 H39          2.7784686242    -2.5717433698     3.2740421730
 O40         -3.4165085216     0.3027841615     2.4370276661
 H41         -3.4425344206    -0.0005001402     3.3445369635
 H42         -2.5145179050     0.1798321253     2.1411770883
 O43         -3.5150679156     0.1428058032    -0.5076277881
 H44         -3.4814066561     0.7928610223     0.1941748706
 H45         -3.7240375468    -0.6762417341    -0.0584900976
 O46          4.1391210656     0.3376073553    -0.0292085172
 H47          4.5276070381     0.1898705765     0.8330468586
 H48          4.9324766702     0.3470745937    -0.5646794268
}

set,charge=0
set,spin=0

!dummy,C1,O2,H3,H4,H5,C6,H7,H8,H9
dummy,O10,H11,H12,O13,H14,H15,O16,H17,H18,O19,H20,H21,O22,H23,H24,O25,H26,H27,O28,H29,H30,O31,H32,H33,O34,H35,H36,O37,H38,H39,O40,H41,H42,O43,H44,H45,O46,H47,H

basis=vqz-f12

df-hf,df_basis=vqz-f12
e_rhf_vqz = energy

df-lccsd(t)-f12,df_basis=vqz-f12
e_ccsdt = energy
============================
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