<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-f12 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) 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>