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<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="FONT-SIZE: 9pt; COLOR: #333333; FONT-FAMILY: Dotum">Hello, <BR><BR>I
would like to get some help related to how to specify the orbitals that
<BR>should be frozen, if they are not in ascending order of energy. <BR><BR>If I
am running a CCSD calculation for the diatomic NaBr molecule with <BR>cc-pVDZ
basis set for the Na atom and CRENBL ECP + corresponding basis for <BR>the Br
atom, by using G03 and MOLPRO the following problem occurs: <BR><BR>When running
these calculations with G03, five orbitals are frozen which <BR>correspond to
the (1s2s2p) set of the Na atom. In the case of MOLPRO, the <BR>frozen orbitals
additionally include the five 3d orbitals of bromine, <BR>totalling to a number
of ten core orbitals. <BR><BR>Although the approach of Molpro seems more
consistent, I would like to be <BR>able to reproduce the G03 calculation by
performing the same type of <BR>calculation (with the five core orbitals
1s2s2p(Na)) using Molpro, and at <BR>the same time correlate the 3d orbitals of
Br. <BR><BR>Since these 3d orbitals lie energetically in between the 1s(Na) and
the <BR>2s(Na) orbitals, it is not possible to freeze 1s2s2p(Na) only by
<BR>specifying "core,5" (i.e., "core,3,1,1,0" in C2v symm). <BR
style="mso-special-character: line-break"><BR
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"urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN
style="FONT-SIZE: 9pt; COLOR: #333333; FONT-FAMILY: Dotum">Rather, 1s(Na) and
four of the five 3d orbitals of Br are frozen, while <BR>one 3d orbital and
2s2p(Na) are correlated. <BR><BR>Is there a possibility to freeze orbitals,
which are not in consecutive <BR>energetic ordering? <BR><BR>Thank you
<BR><BR>Adriana<o:p></o:p></SPAN></P></FONT></DIV></BODY></HTML>