<div dir="ltr"><div><div>Hi,<br></div><div><br>I am trying to do a DF-LCCSD(T)-F12/VQZ-F12 calculation on a cluster. The exact input is further below.<br><br></div>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).<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></div>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").<br><div><div><div><br></div><div>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?<br><br></div><div>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).<br></div><div><br></div><div>I am using version Molpro version 2012.1.17, compiled with ifort 2013.5.192, linked to MKL BLAS.<br></div><div><br><br></div><div>Any help would be very much appreciated!<br><br></div><div>Thanks,<br></div><div>/Anders<br></div><div><br><br><br><br></div><div>== OUTPUT: =========================<br><br></div><div><br></div><div><br> ...<br><br></div><div> Input parameters for LOCAL:<br><br> LOCAL  =  -1.000000<br> RESTDOM =   0.000000<br><br>1PROGRAM * CCSD (Closed-shell coupled cluster)    Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992<br><br>                             Local implementation by C. Hampel and H.-J. Werner, 1996<br>                                   M. Schuetz, G. Hetzer, and H.-J. Werner, 1999<br>                                 CCSD-F12 implementation by H.-J. Werner, 2007<br><br>                  Density fitting integral evaluation by F.R. Manby, 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 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>==================================<br><br><br><br></div><div>== INPUT: ==========================<br></div><div>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    0.4559449471    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   -2.4578475389    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,H8,H9<br>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<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-f12<br>e_ccsdt = energy<br>============================<br><br></div></div></div></div>