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<DIV><FONT color=#000000 size=4 face=Calibri>Dear Kirk,</FONT></DIV>
<DIV><FONT size=4 face=Calibri></FONT> </DIV>
<DIV style="TEXT-INDENT: 2em"><FONT size=4 face=Calibri>Thanks again for your
suggestion. I am not sure what is the intrinsic reason for the
incorrect anwsers in such case, but in my case it seems to be good. I did
some test for hoco system and the results obtained from hf/uccsd(t)-f12 and
hf/multi/hf/uccsd(t)-f12 are almost the same. Here I mean the energies for
H+CO2, trans-hoco and cis-hoco minimum relative to OH+CO, the total energies for
each geometry are of course different in such two cases. Note that the results
are also close to experimental measurements. So are these results
meaningless or coincidence? Please let me know if I was wrong.</FONT></DIV>
<DIV style="TEXT-INDENT: 2em"><FONT size=4 face=Calibri></FONT> </DIV>
<DIV style="TEXT-INDENT: 2em"><FONT size=4 face=Calibri>Best, Bin.</FONT></DIV>
<DIV style="TEXT-INDENT: 2em"><FONT color=#c0c0c0 size=2
face=Verdana></FONT> </DIV>
<DIV><FONT color=#c0c0c0 size=2 face=Verdana></FONT> </DIV>
<DIV><FONT color=#c0c0c0 size=2 face=Verdana></FONT> </DIV>
<DIV><FONT color=#c0c0c0 size=2 face=Verdana>2011-08-11</FONT></DIV><FONT size=2
face=Verdana>
<HR style="WIDTH: 122px; HEIGHT: 2px" align=left SIZE=2>
<DIV><FONT color=#c0c0c0 size=2 face=Verdana><SPAN
id=_FlashSignName>binjiang.nju</SPAN></FONT></DIV></FONT>
<DIV>
<HR>
</DIV>
<DIV>发件人: Kirk Peterson <kipeters@wsu.edu></DIV>
<DIV>发送时间: 2011-08-11 23:03</DIV>
<DIV>主 题: Re: 回复: Re: [molpro-user] UCCSD-F12 with CASSCF orbitals</DIV>
<DIV>收件人: "binjiang.nju" <binjiang.nju@gmail.com></DIV>
<DIV>抄 送: Gerald Knizia <knizia@theochem.uni-stuttgart.de>, molpro-user
<molpro-user@molpro.net></DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV><BR><BR></DIV>
<DIV>All:</DIV>
<DIV><BR></DIV>
<DIV>my apologies for not being specific but as Gerald says this only works
correctly in the current developers version. You will certainly get incorrect
answers with the current production version. </DIV>
<DIV><BR></DIV>
<DIV>-Kirk<BR><BR>Sent from my iPhone</DIV>
<DIV><BR>On Aug 10, 2011, at 4:31 PM, binjiang.nju <<A
href="mailto:binjiang.nju@gmail.com">binjiang.nju@gmail.com</A>>
wrote:<BR><BR></DIV>
<DIV></DIV>
<BLOCKQUOTE type="cite">
<DIV><STATIONERY>
<DIV>
<DIV><FONT color=#000000 size=3>Dear Gerald and Kirk,</FONT></DIV>
<DIV> </DIV>
<DIV>Many thanks for your reply. I finally use the procedure
hf/multi/hf(maxit=1)/uccsd-f12(orbital,ignore_error), which works fine
now. I'm also grateful for Gerald's alert about the ccsd energies with
non-rhf orbitals. I would like to do more test to check if the ccsd energies
with this strategy are correct.</DIV>
<DIV> </DIV>
<DIV>Best, Bin.</DIV>
<DIV align=left><FONT color=#c0c0c0 size=2
face=Verdana>2011-08-10</FONT></DIV><FONT size=2 face=Verdana>
<HR style="WIDTH: 122px; HEIGHT: 2px" align=left SIZE=2>
<DIV><FONT color=#c0c0c0 size=2 face=Verdana><SPAN
id=_FlashSignName>binjiang.nju</SPAN></FONT></DIV></FONT>
<DIV>
<HR>
</DIV>
<DIV>发件人: Gerald Knizia <<A
href="mailto:knizia@theochem.uni-stuttgart.de">knizia@theochem.uni-stuttgart.de</A>></DIV>
<DIV>发送时间: 2011-08-11 05:38</DIV>
<DIV>主 题: Re: [molpro-user] UCCSD-F12 with CASSCF orbitals</DIV>
<DIV>收件人: "binjiang.nju" <<A
href="mailto:binjiang.nju@gmail.com">binjiang.nju@gmail.com</A>></DIV>
<DIV>抄 送: molpro-user <<A
href="mailto:molpro-user@molpro.net">molpro-user@molpro.net</A>></DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV><BR><BR></DIV>
<DIV>binjiang.nju wrote: </DIV>
<DIV>> I am trying to do a uccsd(t) calculation with CASSCF orbitals in </DIV>
<DIV>> Molpro.2010.1, it will be useful when two quasi-degenerate states </DIV>
<DIV>> exist and sometimes improve the convergence, comparing to the </DIV>
<DIV>> uccsd(t)/hf strategy. </DIV>
<DIV>> </DIV>
<DIV>> It works fine when I use only normal uccsd(t) option, but it fails </DIV>
<DIV>> when I use uccsd(t)-f12 option. I have tried to change the basis set, </DIV>
<DIV>> active space, as well as the type of CASSCF orbitals (Natural, </DIV>
<DIV>> Canonical), all of these do not help. Then I find some information for </DIV>
<DIV>> such problem, but still no suitalbe answer. </DIV>
<DIV>> </DIV>
<DIV>> Gerald Knizia has mentioned that the F12 methods do request RHF </DIV>
<DIV>> reference functions, but he would try to fix this. (I cite his words </DIV>
<DIV>> in the following, hopefully he would not mind) </DIV>
<DIV> </DIV>
<DIV>I have semi-fixed this in the current development version (i.e., it is </DIV>
<DIV>there possible to use such orbitals now, but it requires some persuation </DIV>
<DIV>with rhf,maxit=1). However, this turned out to be more complicated than </DIV>
<DIV>anticipated, which is why I did not backport the changes to the </DIV>
<DIV>production version. In the current production version both CCSD-F12 </DIV>
<DIV>programs will give (different) wrong energies when used with non-HF </DIV>
<DIV>orbitals. I would prefer to leave this issue open until the next Molpro </DIV>
<DIV>production version (i.e., the one from the current development version, </DIV>
<DIV>where this will work automatically), unless there is very strong </DIV>
<DIV>interest in having this feature available. </DIV>
<DIV>-- </DIV>
<DIV>Gerald Knizia </DIV></DIV></STATIONERY></DIV></BLOCKQUOTE></BODY></HTML>