<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;">Dear All,<div id="yiv88062716"><div><div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: times new roman,new york,times,serif; font-size: 12pt;"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><span></span><div id="yiv88062716"><div><div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: times new roman,new york,times,serif; font-size: 12pt;"><div><br><span></span></div><div><span>Thank you very much for your kind Emails. As you see in attached out file after nice workaround proposed by
Gerald to define the Cartesian basis set for metal I am still having RHF convergence problem in this calculation.</span></div><div><span>I would appreciate if anybody could help me to solve this error.</span></div><div><span>Many thanks,<br></span></div><div><span>Vera<br></span></div><div><br></div> <div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"> <div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight: bold;">From:</span></b> Gerald Knizia <knizia@theochem.uni-stuttgart.de><br> <b><span style="font-weight: bold;">To:</span></b> Vera Cathrine <vera.cathrine@yahoo.com> <br> <b><span style="font-weight: bold;">Sent:</span></b> Monday, February 6, 2012 2:49 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [molpro-user] basis set definition<br> </font> </div> <br>
On Mon, 2012-02-06 at 02:13 -0800, Vera Cathrine wrote:<br><br>> I want to do a spin unrestricted CCSD(T) on an organomettalic complex.<br>> [..]<br>> cartesian<br><br>I'm sorry, there seems to be some problem with the initial guess in your<br>example, which is related to the "cartesian" specification. The job<br>(with the changed basis syntax) works fine if the "cartesian" is<br>removed, but if it is in there, the HF diverges. I attached a modified<br>input which shows a workaround for that until this bug is fixed. (the<br>workaround first calculates HF in the spherical basis and then projects<br>the spherical solution as initial guess for the cartesian basis).<br><br>Also, you might want to increase the amount of memory for CCSD(T). The T<br>needs lots of memory.<br>-- <br>Gerald Knizia<br><br><br><br> </div> </div> </div></div></div><br><br> </div> </div> </div></div></div><meta http-equiv="x-dns-prefetch-control" content="on"><br><br>
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