<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;" class="">Kelvin,<div class=""><br class=""></div><div class="">try:</div><div class=""><br class=""></div><div class="">{ci;hlsmat,ls,4500.1,4600.1;print,vls=1;option,matel=1}</div><div class=""><br class=""></div><div class="">best,</div><div class=""><br class=""></div><div class="">-Kirk</div><div class=""><br class=""></div><div class="">PS - I believe the problem in your previous input was not specifying enough arguments of the tranls option.</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><div><blockquote type="cite" class=""><div class="">On May 6, 2015, at 10:52 PM, Kelvin Lee <<a href="mailto:kin.lee@unsw.edu.au" class="">kin.lee@unsw.edu.au</a>> wrote:</div><br class="Apple-interchange-newline"><div class="">
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1" class=""><div bgcolor="#FFFFFF" text="#000000" class="">
Dear Molpro mailing list,<br class="">
<br class="">
<br class="">
<br class="">
I am trying to learn how to calculate the spin-orbit matrix element
between a singlet and triplet state. As a starting point, I've been
trying to calculate CH2 using CASSCF and MRCI, as there is a lot of
published data on this molecule.<br class="">
<br class="">
I've tried following the example given in the manual on the S-atom, but
the results I'm getting on CH2 make very little sense to me, and I'd
appreciate it if anyone would extend their help.<br class="">
<br class="">
My input is as follows:<br class="">
<br class="">
***,Calculating spin-orbit coupling of CH2<br class="">
memory,148,M<br class="">
angstrom<br class="">
gthresh,orbital=1.d-8,energy=1.d-8,step=1.d-5,gradient=1.d-5<br class="">
nosym<br class="">
geom={<br class="">
C<br class="">
H1 C rCH<br class="">
H2 C rCH H1 aHCH<br class="">
}<br class="">
RCH= 1.12276332 ANGSTROM<br class="">
AHCH= 102.15789308 DEGREE<br class="">
basis=dzp<br class="">
{uhf;occ,5;wf,8,0,2 ! UHF of triplet ground state<br class="">
orbital,4400.1<br class="">
}<br class="">
{multi;occ,10;wf,nelec=8,spin=2;wf,nelec=8,spin=0}<br class="">
<br class="">
{ci;wf,nelec=8,spin=2;save,4500.1} ! triplet wavefunction<br class="">
{ci;wf,nelec=8,spin=0;save,4600.1} ! singlet wavefunction<br class="">
<br class="">
{ci;tranls,4500.1,4600.1} ! calculate matrix element<br class="">
<br class="">
<br class="">
Which, at the end of the output gives me:<br class="">
<br class="">
Spin-orbit matrix elements for mean field operator:<br class="">
<br class="">
!MRCI expec <1.1|LSZ|1.1> 0.000000000000i au =
0.000000006576i cm-1<br class="">
<br class="">
If I'm interpreting this correctly, this is supposed to be my matrix
element for these two states?<br class="">
The previously calculated values lie around ~12 cm-1 or so, so what
unbelievably stupid mistake am I making?<br class="">
<br class="">
Any form of help would be greatly appreciated.<br class="">
<br class="">
<br class="">
<br class="">
<br class="">
Thank you,<br class="">
<br class="">
<br class="">
Kelvin<br class="">
<br class="">
<br class="">
<div class="moz-signature">-- <br class=""><span class=""><pre wrap="" class=""><span class=""><span class=""><pre wrap="" class="">KIN LONG KELVIN LEE | PhD Student
Molecular Photonics Group | School of Chemistry | Faculty of Science
University of New South Wales
Room 417, Chemical Sciences Building F10 | NSW | AUSTRALIA | <span __postbox-detected-content="__postbox-detected-date" class="__postbox-detected-date __postbox-detected-content" style="display: inline; font-size: inherit; padding: 0pt;"><span __postbox-detected-content="__postbox-detected-date" class="__postbox-detected-date __postbox-detected-content" style="display: inline; font-size: inherit; padding: 0pt;">2052
T <span __postbox-detected-content="__postbox-detected-date" class="__postbox-detected-date __postbox-detected-content" style="display: inline; font-size: inherit; padding: 0pt;"><span __postbox-detected-content="__postbox-detected-date" class="__postbox-detected-date __postbox-detected-content" style="display: inline; font-size: inherit; padding: 0pt;"><span __postbox-detected-content="__postbox-detected-date" class="__postbox-detected-date __postbox-detected-content" style="display: inline; font-size: inherit; padding: 0pt;"><span __postbox-detected-content="__postbox-detected-date" class="__postbox-detected-date __postbox-detected-content" style="display: inline; font-size: inherit; padding: 0pt;"></span></span></span></span></span></span>9385-0457 |
E <a class="moz-txt-link-abbreviated" href="mailto:k.lee@chem.usyd.edu.au">kin.lee@unsw.edu.au</a> |</pre></span></span>
</pre> </span></div>
</div>
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