[molpro-user] Error: "Basis cc-pvtz-f12 F for H not found"
Anders Steen Christensen
andersx at chem.wisc.edu
Tue Mar 24 19:56:51 GMT 2015
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
============================
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