<div dir="ltr"><div><div><div><div><div><div><div><div><div>Hello,<br></div>I have been fielding a couple of MRCC questions from our users this week.<br></div>The first regards restarts. Following the molpro manual we are trying:<br>
</div> MRCC,Method=CCSDT,Directory=/short/mrcc_325,Restart=1;<br>where mrcc_325 contain all the files from a previous calculation killed in the middle of the iterations but get<br></div> Former cluster amplitudes are missing!<br>
The program is unable to restart!<br><br></div><div>Is this because the former cluster amplitudes are only saved at completion of a method to be reused for a further method or is it because we have missed some sort of save amplitude flag? Is it possible to restart from a truncated job?<br>
</div><br></div>The second question concerns p27 of the MRCC manual which states that:<br>5. Local correlation methods can be run if the pre fix "L" is added<br>to the corresponding option of the keyword, e.g., as LCCSD,<br>
LCCSD(T), etc. This is equivalent to setting localcc=on.<br><br></div>where the keywords appear to correspond to Table 11 in Section 27.2 of the molpro manual but the LCCSD keyword isn't in the table and doesn't seem to be recognised.<br>
</div>Is it possible to run MRCC's local correlation methods in molpro?<br><br></div>Rika<br><br><font color="#000000">-- <br>
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Dr Rika Kobayashi<br>
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ANU Supercomputer Facility phone: (02) 6125 5986<br>Australian National University fax: (02) 6125 8199<br>Canberra, ACT 0200, email: <a href="mailto:Rika.Kobayashi@anu.edu.au">Rika.Kobayashi@anu.edu.au</a><br>
Australia <a href="http://www.anusf.anu.edu.au/~rxk900">http://www.anusf.anu.edu.au/~rxk900</a><br>
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