<html xmlns:v="urn:schemas-microsoft-com:vml" xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"><head><META HTTP-EQUIV="Content-Type" CONTENT="text/html; charset=us-ascii"><meta name=Generator content="Microsoft Word 12 (filtered medium)"><style><!--
/* Font Definitions */
@font-face
{font-family:"Cambria Math";
panose-1:2 4 5 3 5 4 6 3 2 4;}
@font-face
{font-family:Calibri;
panose-1:2 15 5 2 2 2 4 3 2 4;}
/* Style Definitions */
p.MsoNormal, li.MsoNormal, div.MsoNormal
{margin:0cm;
margin-bottom:.0001pt;
font-size:11.0pt;
font-family:"Calibri","sans-serif";}
a:link, span.MsoHyperlink
{mso-style-priority:99;
color:blue;
text-decoration:underline;}
a:visited, span.MsoHyperlinkFollowed
{mso-style-priority:99;
color:purple;
text-decoration:underline;}
span.EmailStyle17
{mso-style-type:personal-compose;
font-family:"Calibri","sans-serif";
color:windowtext;}
.MsoChpDefault
{mso-style-type:export-only;}
@page WordSection1
{size:612.0pt 792.0pt;
margin:70.85pt 70.85pt 70.85pt 70.85pt;}
div.WordSection1
{page:WordSection1;}
--></style><!--[if gte mso 9]><xml>
<o:shapedefaults v:ext="edit" spidmax="1026" />
</xml><![endif]--><!--[if gte mso 9]><xml>
<o:shapelayout v:ext="edit">
<o:idmap v:ext="edit" data="1" />
</o:shapelayout></xml><![endif]--></head><body lang=FR link=blue vlink=purple><div class=WordSection1><p class=MsoNormal><span lang=EN-US>Hello,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>I tried to make a CCSDT calculation, but I find difficulty to write a good input and precisely to avoid the problem of convergence at the CCSD(T) level, please can you help me? you find below the output file;<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'>{hf;wf,29,2,1}<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'> escf=energy<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'>{uccsd(t),NOCHECK,IGNORE_ERROR<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'> wf,29,2,1}<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'> eccsd_t(i)=energy<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'> eccsd(i)=energc<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'> <o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'> <o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'> enddo <o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'> enddo <o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'> {table,r2,r3,theta,eccsd_t,eccsd <o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'> head, r2,r3,theta,ccsd(t),ccsd <o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'> save,h2o.tab <o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'> title,Results for H2O, basis $basis <o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'> sort,3,1,2}<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'>---<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'>Variables initialized (658), CPU time= 0.01 sec<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'>Commands initialized (461), CPU time= 0.01 sec, 486 directives.<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'>Default parameters read. Elapsed time= 0.13 sec<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'>Checking input...<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'>Error on UCCSD(T) directive<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'><o:p> </o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'>Unknown parameter IGNORE_ERROR for set THRESH:CCSD<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'>? Error<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'>? Input error<o:p></o:p></span></p><p class=MsoNormal style='text-autospace:none'><span lang=EN-US style='font-size:9.0pt;font-family:"Courier New";color:red'>? The problem occurs in scan_inp<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal>thank you in advance<o:p></o:p></p></div></body></html>