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<DIV><SPAN class=523411620-04042005><FONT face=Arial size=2>Dear
colleagues,</FONT></SPAN></DIV>
<DIV><SPAN class=523411620-04042005><FONT face=Arial
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=523411620-04042005><FONT face=Arial size=2>I'm trying to
optimise a series of transition states using CCSD(T) and reading the
Hessian from a previous HF frequency job. An example for
this is illustrated in section 32.2.16 of the manual and works fine for
MP2 but fails for CCSD or CCSD(T) optimisations. In the case of
CCSD(T), the optimisation job terminates with the message:</FONT></SPAN></DIV>
<DIV><SPAN class=523411620-04042005><FONT face=Arial
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=523411620-04042005><FONT face=Arial
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=523411620-04042005><FONT face=Arial size=2> Numerically
approximating hessian for CCSD(T) by central energy
differences</FONT></SPAN></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><SPAN class=523411620-04042005><FONT face=Arial size=2> Total number
of displacements: 7</FONT></SPAN></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><SPAN class=523411620-04042005><FONT face=Arial size=2> Incrementing
variable L1 by +/- 0.005 ANG<BR> Incrementing
variable L2 by +/- 0.005 ANG</FONT></SPAN></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><SPAN class=523411620-04042005><FONT face=Arial size=2> ERROR IN
GETHIS: NO DATA FOUND FOR CCSD(T)<BR> CURRENT
STACK: MAIN</FONT></SPAN></DIV>
<DIV><SPAN class=523411620-04042005><FONT face=Arial
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=523411620-04042005><FONT face=Arial
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=523411620-04042005><FONT face=Arial
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=523411620-04042005><FONT face=Arial size=2>Any insights would
be greatly appreciated.</FONT></SPAN></DIV>
<DIV><SPAN class=523411620-04042005><FONT face=Arial
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=523411620-04042005><FONT face=Arial
size=2>Regards,</FONT></SPAN></DIV>
<DIV><SPAN class=523411620-04042005><FONT face=Arial
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=523411620-04042005><FONT face=Arial size=2> Juan
Senosiain</FONT></SPAN></DIV>
<DIV><SPAN class=523411620-04042005><FONT face=Arial size=2> </DIV>
<DIV><BR></DIV></FONT></SPAN>
<DIV><SPAN class=523411620-04042005><FONT face=Arial size=2>PS. a sample input
file follows:</FONT></SPAN></DIV>
<DIV><SPAN class=523411620-04042005><FONT face=Arial
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=523411620-04042005><FONT face=Arial size=2> ***,HCN
<--> NCH TS opt<BR> memory,1,m</FONT></SPAN></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><SPAN class=523411620-04042005><FONT face=Arial size=2> l1=1.1826
ang<BR> l2=1.4074 ang<BR> a1=55.05 degree</FONT></SPAN></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><SPAN class=523411620-04042005><FONT face=Arial
size=2> basis=3-21G</FONT></SPAN></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><SPAN class=523411620-04042005><FONT face=Arial size=2> geometry={
nosymm;<BR> C,<BR> N,1,l1<BR> H,2,l2,1,a1
}</FONT></SPAN></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><SPAN class=523411620-04042005><FONT face=Arial
size=2> int<BR> hf<BR> frequencies,analytical<BR>
save,5300.2<BR> print,low<BR> print,imag</FONT></SPAN></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><SPAN class=523411620-04042005><FONT face=Arial
size=2> ccsd(t)<BR> optg<BR> root,2<BR>
method,rf<BR> step,1,0,3,10<BR> hstart,5300.2</FONT></SPAN></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><SPAN class=523411620-04042005><FONT face=Arial
size=2> frequencies<BR> print,low<BR>
print,imag<BR> ---<BR></DIV></FONT></SPAN>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=1>
<DIV><FONT face=Arial size=1>~~-~~-~-~-~~-~-~-~~-~--~-~~-~-~-~~-~-~</FONT></DIV>
<DIV><FONT face="Palatino Linotype" size=2><STRONG>Juan Pablo
Senosiain</STRONG></FONT></DIV>
<DIV><FONT face="Palatino Linotype" size=2>Sandia National
Laboratories</FONT></DIV>
<DIV><FONT face="Palatino Linotype" size=2>P.O. Box 969, MS 9055</FONT></DIV>
<DIV><FONT face="Palatino Linotype" size=2>Livermore, CA 94551-0969</FONT></DIV>
<DIV><FONT face="Palatino Linotype" size=2>phone:<SPAN
class=068013918-10022003> </SPAN>925-2942305</FONT></DIV>
<DIV><SPAN class=068013918-10022003><FONT face="Palatino Linotype"
size=2>fax:
925-<FONT face="Times New Roman">2942276</FONT></FONT></SPAN></DIV></FONT></DIV>
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