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<DIV style="FONT-FAMILY: Times New Roman; COLOR: #000000; FONT-SIZE: 14pt">Dear
Kirk,</DIV>
<DIV
style="TEXT-INDENT: 2em; FONT-FAMILY: Times New Roman; COLOR: #000000; FONT-SIZE: 14pt">Here
is my input (Version 2015.1, 64 bit mpp):</DIV>
<DIV>
<DIV style="MARGIN: 10px" foxmail_class="mail_content_body"><SPAN
style="WIDOWS: 1; TEXT-TRANSFORM: none; TEXT-INDENT: 0px; DISPLAY: inline !important; FONT: 14pt/28px Times New Roman; WHITE-SPACE: normal; FLOAT: none; LETTER-SPACING: normal; COLOR: #000000; WORD-SPACING: 0px; -webkit-text-stroke-width: 0px">
<DIV
style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14pt">-----------------------</DIV>
<DIV></SPAN><SPAN
style="WIDOWS: 1; TEXT-TRANSFORM: none; TEXT-INDENT: 0px; DISPLAY: inline !important; FONT: 14pt/28px Times New Roman; WHITE-SPACE: normal; FLOAT: none; LETTER-SPACING: normal; COLOR: #000000; WORD-SPACING: 0px; -webkit-text-stroke-width: 0px">geometry={angstrom;
</DIV></DIV>
<DIV style="MARGIN: 10px" foxmail_class="mail_content_body">
<DIV
style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14pt">X
</DIV>
<DIV
style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14pt">X
1
1.0
</DIV>
<DIV
style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14pt">X
1 1.4 2
90.0
</DIV>
<DIV
style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14pt">X
3 1.0 1
90.0 2
0.0
</DIV>
<DIV
style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14pt">Br
3 0.6565
4 90.0
1 135.0000
</DIV>
<DIV
style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14pt">Cl
3 1.4795
4 90.0
5
180.0
</DIV>
<DIV
style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14pt">He
1 1.4 2
90.0 3
180.0
}
</DIV>
<DIV style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14pt"></DIV>
<DIV></SPAN><SPAN
style="WIDOWS: 1; TEXT-TRANSFORM: none; TEXT-INDENT: 0px; DISPLAY: inline !important; FONT: 14pt/28px Times New Roman; WHITE-SPACE: normal; FLOAT: none; LETTER-SPACING: normal; COLOR: #000000; WORD-SPACING: 0px; -webkit-text-stroke-width: 0px">basis=avdz</DIV></DIV>
<DIV style="MARGIN: 10px" foxmail_class="mail_content_body">
<DIV
style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14pt">{hf,maxit=500}
</DIV>
<DIV style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14pt">ccsd(t)-f12a </DIV>
<DIV
style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14pt">etot=energy
</DIV>
<DIV style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14pt">show
etot </DIV>
<DIV
style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14pt">-----------------------</DIV>
<DIV style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14pt">Output:</DIV>
<DIV style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14pt">Unable to assign
basis for exchange fitting.Please specify DF_BASIS_EXCH</DIV>
<DIV style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14pt">? Error</DIV>
<DIV style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14pt">? Unknown
df_basis_exch</DIV>
<DIV style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14pt">? The problem occurs
in f12_default_bases</DIV>
<DIV>
<DIV
style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14pt">-----------------------</DIV>
<DIV style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14pt"> </DIV>
<DIV style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14pt"> </DIV>
<DIV style="FONT-FAMILY: Times New Roman; FONT-SIZE: 14pt"></SPAN>S.
Li</DIV></DIV></DIV></DIV></DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> </DIV>
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<DIV
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<DIV><B>From:</B> <A href="mailto:kipeters@wsu.edu">Kirk Peterson</A></DIV>
<DIV><B>Date:</B> 2016-05-01 08:36</DIV>
<DIV><B>To:</B> <A href="mailto:lsong@yangtzeu.edu.cn">lsong</A></DIV>
<DIV><B>CC:</B> <A href="mailto:molpro-user@molpro.net">molpro-user
molpro-user</A></DIV>
<DIV><B>Subject:</B> Re: [molpro-user] CCSD(T)-F12/AVDZ calculation for
He</DIV></DIV></DIV>
<DIV>
<DIV style="BACKGROUND-COLOR: white" class=FoxDiv20160501092939981347>
<DIV><BR></DIV>Can you post you actual input file or at least the geometry and
basis set blocks? What version of Molpro are you using?
<DIV><BR></DIV>
<DIV>thanks,</DIV>
<DIV><BR></DIV>
<DIV>-Kirk</DIV>
<DIV><BR></DIV>
<DIV>
<DIV>
<BLOCKQUOTE type="cite">
<DIV>On Apr 30, 2016, at 6:02 AM, lsong <<A
href="mailto:lsong@yangtzeu.edu.cn">lsong@yangtzeu.edu.cn</A>>
wrote:</DIV><BR class=Apple-interchange-newline>
<DIV>
<DIV
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Molpro Users,</DIV>
<DIV
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<DIV style="MARGIN: 10px" foxmail_class="mail_content_body">
<DIV style="FONT-FAMILY: 'Times New Roman'; FONT-SIZE: 14pt">I'v got a problem
when i perform a CCSD(T)-F12 calculation with AVDZ or VDZ-F12 basis set
for a triatom system containing a He atom.</DIV>
<DIV><SPAN
style="LINE-HEIGHT: 28px; WIDOWS: 1; TEXT-TRANSFORM: none; FONT-STYLE: normal; TEXT-INDENT: 0px; DISPLAY: inline !important; FONT-FAMILY: 'Times New Roman'; WHITE-SPACE: normal; FLOAT: none; LETTER-SPACING: normal; FONT-SIZE: 14pt; FONT-WEIGHT: normal; WORD-SPACING: 0px; font-variant-caps: normal; -webkit-text-stroke-width: 0px"></SPAN> </DIV>
<DIV style="FONT-FAMILY: 'Times New Roman'; FONT-SIZE: 14pt"><SPAN
style="LINE-HEIGHT: 28px; WIDOWS: 1; TEXT-TRANSFORM: none; FONT-STYLE: normal; TEXT-INDENT: 0px; DISPLAY: inline !important; FONT-FAMILY: 'Times New Roman'; WHITE-SPACE: normal; FLOAT: none; LETTER-SPACING: normal; FONT-SIZE: 14pt; FONT-WEIGHT: normal; WORD-SPACING: 0px; font-variant-caps: normal; -webkit-text-stroke-width: 0px">Unable
to assign basis for exchange fitting.Please specify DF_BASIS_EXCH</SPAN><BR
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Error</SPAN><BR
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style="LINE-HEIGHT: 28px; WIDOWS: 1; TEXT-TRANSFORM: none; FONT-STYLE: normal; TEXT-INDENT: 0px; DISPLAY: inline !important; FONT-FAMILY: 'Times New Roman'; WHITE-SPACE: normal; FLOAT: none; LETTER-SPACING: normal; FONT-SIZE: 14pt; FONT-WEIGHT: normal; WORD-SPACING: 0px; font-variant-caps: normal; -webkit-text-stroke-width: 0px">?
Unknown df_basis_exch</SPAN><BR
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The problem occurs in f12_default_bases</SPAN> </DIV>
<DIV style="FONT-FAMILY: 'Times New Roman'; FONT-SIZE: 14pt"> </DIV>
<DIV style="FONT-FAMILY: 'Times New Roman'; FONT-SIZE: 14pt">If is there a way
to perform CCSD(T)-F12 calculation for He atom ? Thanks in advance.</DIV>
<DIV style="FONT-FAMILY: 'Times New Roman'; FONT-SIZE: 14pt"> </DIV>
<DIV style="FONT-FAMILY: 'Times New Roman'; FONT-SIZE: 14pt">S.
Li</DIV></DIV></DIV><SPAN
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