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

Anders Steen Christensen andersx at chem.wisc.edu
Thu Mar 26 22:22:40 GMT 2015


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> 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
>
> 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, 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
>> ============================
>>
>>
>>
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>>
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20150326/6479315c/attachment.html>


More information about the Molpro-user mailing list