<html><head><meta http-equiv="Content-Type" content="text/html charset=iso-8859-1"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">Dawid,<div><br></div><div>typically I save stuff like this to records 4000 and above on file 2. Something like:</div><div><br></div><div>1st CI:</div><div>ci;wf,35,2,1;save,4100.2</div><div><br></div><div>2nd CI:</div><div>ci;wf,35,3,1;save,4200.2</div><div><br></div><div>transition moment:</div><div>ci;trans,4100.2,4200.2</div><div><br></div><div>-Kirk</div><div><br><div><div>On Mar 1, 2014, at 9:11 AM, Dawid das <<a href="mailto:addiw7@googlemail.com">addiw7@googlemail.com</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1"><div dir="ltr"><div><div><div><div><div><div>Alright, I have finally managed to run those casscf and mrci calculations.<br></div>But how can I calculate transition moments (oscillatory strength) for those mrci wave functions?<br>
<br><a href="http://www.molpro.net/info/2012.1/examples/h2op_mrci_trans.com">http://www.molpro.net/info/2012.1/examples/h2op_mrci_trans.com</a><br><br></div>In the example above I need to specify the records where my wave functions are, right?<br>
</div>So, how do I know numbers of records?<br></div>What I want to do here is to calculate transition moments or oscillatory strengths for<br>transitions between states 1-2, 1-3, 1-4 and 1-5.<br></div>How do I do it?<br>
<br></div>Best wishes,<br>Dawid<br></div><div class="gmail_extra"><br><br><div class="gmail_quote">2014-02-18 15:38 GMT+01:00 Dawid das <span dir="ltr"><<a href="mailto:addiw7@googlemail.com" target="_blank">addiw7@googlemail.com</a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div>I discovered that I am able to perform HF geometry optimization or CCSD energy calculations.<br>
</div>But when I use mrci command I got an error like above. Any idea what can cause it?<br><br></div>
Best wishes.<br></div><div class="gmail_extra"><br><br><div class="gmail_quote">2014-02-18 10:27 GMT+01:00 Dawid das <span dir="ltr"><<a href="mailto:addiw7@googlemail.com" target="_blank">addiw7@googlemail.com</a>></span>:<div>
<div class="h5"><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><br><div class="gmail_extra"><br><br><div class="gmail_quote"><div><div><img name="144456f714477708_14444529042cea8e_:0" src="https://ssl.gstatic.com/ui/v1/icons/mail/profile_mask2.png" style="background-color:rgb(137,211,178)"></div>
</div><h3><span style="font-weight:normal"><span name="Kirk Peterson">Kirk Peterson</span> <span><a href="mailto:kipeters@wsu.edu" target="_blank">kipeters@wsu.edu</a></span>:</span><br></h3><div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>Not sure what you mean by restricting the MRCI to
just singles and doubles. Do you mean singles and doubles from a HF
reference of 5 orbitals/10 electrons into just 5 virtuals? In Molpro you
can't restrict the number of virtuals you use for correlation in the
MRCI. Could you describe more closely what you would like to do here? </div><div><br></div></blockquote></div></div><br></div><div class="gmail_extra">What I meant here is that I have 10 pi electrons on 5 doubly occupied orbitals. Now I want only 5 occupied and 5 lowest lying virtual orbitals to be active, that means the occupation number is more or equal to 0 and less or equal to 2. All of other occupied orbitals are to stay doubly occupied. All of other virtual orbitals are to stay not occupied.<br>
</div><div class="gmail_extra">Now I was trying to achieve it on a smaller system with 6x6 complete active space, that means 3 doubly occupied orbitals and 3 virtual oribtals. There are 22 doubly occupied orbitals all together. I attached my input and output files. There is obviously something wrong. It looks like problem with queuing system to me. Nevertheless I'd like you to take a look at my input. I did not specify the active space in mrci command block because it will be taken from the last command block, right?<br>
<br></div><div class="gmail_extra"><br></div><div class="gmail_extra">Thank you!<span><font color="#888888"><br><br></font></span></div><span><font color="#888888"><div class="gmail_extra">Dawid<br>
</div></font></span></div>
</blockquote></div></div></div><br></div>
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