<div dir="ltr"><div><div>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?<br><br></div>Thanks,<br></div>Anders<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Mar 25, 2015 at 3:49 PM, Andy May <span dir="ltr"><<a href="mailto:MayAJ1@cardiff.ac.uk" target="_blank">MayAJ1@cardiff.ac.uk</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Anders,<br>
<br>
This does seem quite strange, I've made a bug report about it:<br>
<br>
<a href="https://www.molpro.net/bugzilla/show_bug.cgi?id=4661" target="_blank">https://www.molpro.net/<u></u>bugzilla/show_bug.cgi?id=4661</a><br>
<br>
Best wishes,<br>
<br>
Andy<div><div class="h5"><br>
<br>
On 24/03/15 19:56, Anders Steen Christensen wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Hi,<br>
<br>
I am trying to do a DF-LCCSD(T)-F12/VQZ-F12 calculation on a cluster.<br>
The exact input is further below.<br>
<br>
With the VTZ-F12 basis set everything is fine. With the VQZ-F12 basis<br>
set, however, the DF-Hartree-Fock part of the calculation converges<br>
nicely, but when the LCCSD part of the calculation is starting I get the<br>
following error (see below).<br>
<br>
<br>
" Basis cc-pvtz-f12Â F for H not found<br>
 ? Error<br>
 ? Basis not found<br>
 ? The problem occurs in get_libbasis"<br>
<br>
<br>
The same error occures at the DF-LMP2-F12/VQZ-F12 level, but<br>
interestingly not at the DF-MP2-F12/VQZ-F12 level (with no "L").<br>
<br>
It also seems mysterious, why Molpro is trying to locate Hydrogen f for<br>
cc-pvtz-f12 when I am asking for the cc-pVQZ-f12 basis?<br>
<br>
I check the file<br>
/opt/molpro/molprop_2012_1_<u></u>Linux_x86_64_i8/lib/cc_pvqz_<u></u>f12.libmol and it<br>
does indeed contain correct cc-pVQZ-f12 basis set (as far as I can tell).<br>
<br>
I am using version Molpro version 2012.1.17, compiled with ifort<br>
<a href="tel:2013.5.192" value="+4520135192" target="_blank">2013.5.192</a>, linked to MKL BLAS.<br>
<br>
<br>
Any help would be very much appreciated!<br>
<br>
Thanks,<br>
/Anders<br>
<br>
<br>
<br>
<br>
== OUTPUT: =========================<br>
<br>
<br>
<br>
 ...<br>
<br>
 Input parameters for LOCAL:<br>
<br>
 LOCAL  =  -1.000000<br>
 RESTDOM =  0.000000<br>
<br>
1PROGRAM * CCSD (Closed-shell coupled cluster)Â Â Â Authors: C. Hampel,<br>
H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992<br>
<br>
                Local implementation by C. Hampel and<br>
H.-J. Werner, 1996<br>
                   M. Schuetz, G. Hetzer, and H.-J.<br>
Werner, 1999<br>
                  CCSD-F12 implementation by H.-J.<br>
Werner, 2007<br>
<br>
          Density fitting integral evaluation by F.R. Manby,<br>
2003,2007, G. Knizia, 2010<br>
<br>
<br>
 Setting use_dist= 1<br>
<br>
 Generating union of orbital basis set VQZ-F12 and corresponding OPTRI<br>
basis<br>
<br>
 Basis cc-pvtz-f12 F for H not found<br>
 ? Error<br>
 ? Basis not found<br>
 ? The problem occurs in get_libbasis<br>
<br>
 GLOBAL ERROR fehler on processor  0<br>
<br>
==============================<u></u>====<br>
<br>
<br>
<br>
== INPUT: ==========================<br>
geomtyp=xyz<br>
geometry={<br>
48<br>
<br>
 C1     0.0000000018  -0.0000000006  -0.0000000027<br>
 O2     -0.6504150749  -0.6580847890   1.0718143317<br>
 H3     -0.5572153310  -1.6065879575   0.9465324612<br>
 H4     -0.3445546236  -0.4694424574  -0.9297111891<br>
 H5     1.0615924216  -0.2698178587   0.0606370948<br>
 C6     -0.3133922047   1.4923120597   0.1459908121<br>
 H7     0.1208989522   1.8657239310   1.0744205431<br>
 H8     0.1682492797   2.0641472198  -0.6479430833<br>
 H9     -1.3988118951   1.5858689280   0.1205112481<br>
 O10     -0.2449451713   2.2800280788  -3.2767355658<br>
 H11     -0.8418213628   1.6732053220  -2.8388579643<br>
 H12     -0.6492781462   2.5261752290  -4.1086960612<br>
 O13     0.3291153303   0.<a href="tel:4559449471" value="+4559449471" target="_blank">4559449471</a>   3.5334884513<br>
 H14     1.0554501578   0.7033531175   2.9612483307<br>
 H15     -0.2076932799  -0.0966914749   2.9654555828<br>
 O16     -2.2735008242   0.3725951708  -2.8071711060<br>
 H17     -2.2207403389  -0.5751014820  -2.9309419643<br>
 H18     -2.6146885188   0.4409623854  -1.9154599870<br>
 O19     2.5519498512   1.4184769451   1.9344905057<br>
 H20     3.4061837702   1.6864076537   2.2732077726<br>
 H21     2.8963189980   1.2712036911   1.0536089477<br>
 O22     -0.2148494109  -3.4755701609   0.3752015897<br>
 H23     0.1022905774  -3.5429606158   1.2758194857<br>
 H24     -0.7955747607  -4.2317097452   0.2900967378<br>
 O25     0.5997671181  -1.6500138734  -3.9604263579<br>
 H26     -0.0635764318  -1.0824575045  -4.3529654551<br>
 H27     0.0450675504  -2.1308633809  -3.3461593314<br>
 O28     -1.2921787332  -2.2829684832  -2.2241100002<br>
 H29     -1.5200917847  -3.1776045370  -2.4769218118<br>
 H30     -1.3391525609  -2.3796360312  -1.2729629643<br>
 O31     2.6049531498   0.1052689240  -2.3894278859<br>
 H32     2.1091029034  -0.7081220728  -2.2958359035<br>
 H33     2.8069780635   0.3252670534  -1.4800222583<br>
 O34     1.7397190912  -2.9187635839  -1.1503458504<br>
 H35     2.4064981057  -2.8190509005  -0.4708644552<br>
 H36     0.9567673452  -2.9867319324  -0.6039039910<br>
 O37     2.2342678424  -2.<a href="tel:4578475389" value="+4578475389" target="_blank">4578475389</a>   2.4948726873<br>
 H38     2.6498642665  -3.0489475090   1.8670890638<br>
 H39     2.7784686242  -2.5717433698   3.2740421730<br>
 O40     -3.4165085216   0.3027841615   2.4370276661<br>
 H41     -3.4425344206  -0.0005001402   3.3445369635<br>
 H42     -2.5145179050   0.1798321253   2.1411770883<br>
 O43     -3.5150679156   0.1428058032  -0.5076277881<br>
 H44     -3.4814066561   0.7928610223   0.1941748706<br>
 H45     -3.7240375468  -0.6762417341  -0.0584900976<br>
 O46     4.1391210656   0.3376073553  -0.0292085172<br>
 H47     4.5276070381   0.1898705765   0.8330468586<br>
 H48     4.9324766702   0.3470745937  -0.5646794268<br>
}<br>
<br>
set,charge=0<br>
set,spin=0<br>
<br>
!dummy,C1,O2,H3,H4,H5,C6,H7,<u></u>H8,H9<br>
dummy,O10,H11,H12,O13,H14,H15,<u></u>O16,H17,H18,O19,H20,H21,O22,<u></u>H23,H24,O25,H26,H27,O28,H29,<u></u>H30,O31,H32,H33,O34,H35,H36,<u></u>O37,H38,H39,O40,H41,H42,O43,<u></u>H44,H45,O46,H47,H<br>
<br>
basis=vqz-f12<br>
<br>
df-hf,df_basis=vqz-f12<br>
e_rhf_vqz = energy<br>
<br>
df-lccsd(t)-f12,df_basis=vqz-<u></u>f12<br>
e_ccsdt = energy<br>
============================<br>
<br>
<br>
<br></div></div>
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<br>
</blockquote>
<br>
</blockquote></div><br></div>