[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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