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<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;"><br><div id="yiv252858380"><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;">Dear All,<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="yiv252858380"><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>I am sorry to send this email again and 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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