[molpro-user] UCCSD(T)-F12 warning: poor overlap with frozen basis set
Benj FitzPatrick
benjfitz at uchicago.edu
Tue Jan 5 17:49:48 GMT 2010
Hello,
I'm calculating a few bond fission transition state geometries and frequencies
using MOLPRO 2009.1 (patchlevel 4), and I ran into the warning shown below while
calculating the frequencies (it does not appear during the geometry
optimization) of C2H3 -> HCCH + H using the cc-pVQZ-F12 basis sets. This warning
does not occur when using the cc-pVTZ-F12 basis sets. I also haven't seen this
warning in any of the other transition state calculations. The optri basis sets
come straight from Kirk Peterson's website. Is there something I need to change
in my input file (below)? The calculation hasn't finished yet, so I don't know
the status of the results.
Thanks,
Benj FitzPatrick
University of Chicago
-------------warning------------------
? Warning
? Poor overlap with frozen basis set. May have deleted the wrong vectors!
? The problem occurs in SvdConstructOrthoBasis
-----------input file-----------------
***,ccsd-f12a opt of c2h3 to h + hcch***
memory,300,M
gthresh,oneint=1.d-12,twoint=1.d-12,zero=1.d-12
file,2,c2h3-ts-hcch-freq-uccsdtf12-vqzf12-a.wfu
CC2 = 1.21727824
HC3 = 1.06506710
HCC3 = 162.85515883
HC4 = 1.88110578
HCH4 = 88.73011265
DIH4 = 180.00119779
HC5 = 1.06390758
HCC5 = 171.14722870
DIH5 = -179.98549634
angstrom;
nosym;
geometry={
c;
c , 1 ,cc2;
h , 1 ,hc3 , 2, hcc3;
h , 1 ,hc4 , 3, hch4 , 2, dih4;
h , 2 ,hc5 , 1, hcc5 , 3, dih5;
}
basis={
default,cc-pvqz-f12
set,optri
s,H,4.503623E+00,7.095383E-01,2.728158E-01;
...
h,C,1.228091E+00;
c,1.1,1.000000E+00;
}
{hf;
wf,15,1,1;
accu,14}
{uccsd(t)-f12b,df_basis=av5z/mp2fit,ri_basis=optri,df_basis_exch=v5z/jkfit,scale_trip=1,gem_beta=1.1;
wf,15,1,1}
{frequencies;
save,5300.2}
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