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

Andy May MayAJ1 at cardiff.ac.uk
Thu Mar 26 22:41:47 GMT 2015


Anders,

I've found and fixed the bug already, and it should be included shortly 
in the updated 'nightly' source tarballs.

However, it's a trivial fix you can apply manually to the file 
lib/defbas, an instance of 'cc-pvtz-f12' should be replaced with 
'cc-pvqz-f12' as follows:

  vtz-f12 cc-pvtz-f12 : cc-pVTZ-F12_OPT 1 2 0 3 1 fit : cabs
  spd cc-pvtz-f12
  vqz-f12 cc-pvqz-f12 : cc-pVQZ-F12_OPT 1 2 0 4 1 fit : cabs
-spdf cc-pvtz-f12
+spdf cc-pvqz-f12

  vdz-f12 cc-pvdz-f12 : cc-pVDZ-F12_OPT 3 10 0 4 1 fit : cabs
  spd cc-pvdz-f12

Best wishes,

Andy

On 26/03/15 22:22, Anders Steen Christensen wrote:
> Thanks for submitting the bug report. Meanwhile, is there anything I can
> do to work around this issue? E.g. manually specify the faulting basis set?
>
> Thanks,
> Anders
>
> On Wed, Mar 25, 2015 at 3:49 PM, Andy May <MayAJ1 at cardiff.ac.uk
> <mailto:MayAJ1 at cardiff.ac.uk>> wrote:
>
>     Anders,
>
>     This does seem quite strange, I've made a bug report about it:
>
>     https://www.molpro.net/__bugzilla/show_bug.cgi?id=4661
>     <https://www.molpro.net/bugzilla/show_bug.cgi?id=4661>
>
>     Best wishes,
>
>     Andy
>
>
>     On 24/03/15 19:56, Anders Steen Christensen wrote:
>
>         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 <tel: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 <tel: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 <tel: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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