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<DIV>use occ,9,3; in casscf and mrci, you'll get degenerate states.</DIV>
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<DIV>wenli<BR><BR>--- On <B>Fri, 11/26/10, Rajagopala Reddy seelam <I><srgreddyseelam@yahoo.co.in></I></B> wrote:<BR></DIV>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: rgb(16,16,255) 2px solid"><BR>From: Rajagopala Reddy seelam <srgreddyseelam@yahoo.co.in><BR>Subject: [molpro-user] calculating the energy of a degenerate state using mrci reg<BR>To: "molpro" <molpro-user@molpro.net><BR>Date: Friday, November 26, 2010, 11:13 PM<BR><BR>
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<TD id=yiv1042049740yiv2128240178drftMsgContent style="FONT-SIZE: 10pt; FONT-FAMILY: arial; font-size-adjust: inherit; font-stretch: inherit">Dear Molpro developers and users,<BR><BR>I am trying to calculate the a degenerate state X2E of ch3f molecule which belongs to c3v point group . Since Molpro deals with only abelian point group, I must resort to a lower abelian point group which is Cs point group. The E irreducible representations in C3v correlates with a' + a" irreps. But the calculated two states are not coming as degenerate. Even when I used additional references also, but I did not succeed in getting them same. Here with I am giving the input for the calculation.<BR><BR>***,ionization potential<BR>memory,100,m<BR>basis={h=dz,c=cc-pvtz,f=aug-cc-pvtz}<BR>geomtyp=xyz<BR>geometry={5<BR>equilibrium geometry<BR>c 0.000000 0.000000 -0.636134<BR>h 0.000000
1.029894 -0.984650<BR>h -0.891914 -0.514947 -0.984650<BR>h 0.891914 -0.514947 -0.984650<BR>f 0.000000 0.000000 0.752306<BR>end}<BR>rhf;occ,7,2;wf,18,1,0;<BR>multi;occ,10,3;closed,4,0;wf,18,1,0;wf,17,1,1;wf,17,2,1;<BR>mrci;occ,10,3;closed,4,0;wf,18,1,0;<BR>mrci;occ,10,3;closed,4,0;wf,17,1,1;ref,2;<BR>mrci;occ,10,3;closed,4,0;wf,17,2,1;ref,1;<BR>exit;<BR><BR>The states x2a' and x2a" should come same, but the energetics are as follows<BR><BR>x2a' -139.02151211<BR>x2a" -139.02470637<BR><BR>Thank you for spending your valuable time regarding my
query.<BR> regards<BR>
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<DIV style="TEXT-ALIGN: right"><SPAN style="FONT-STYLE: italic"> <SPAN style="COLOR: rgb(255,0,0)"> </SPAN><SPAN style="COLOR: rgb(255,0,0); FONT-FAMILY: times new roman, new york, times, serif">S.Rajagopala Reddy</SPAN></SPAN><BR style="COLOR: rgb(255,0,0); FONT-STYLE: italic; FONT-FAMILY: times new roman, new york, times, serif"><SPAN style="COLOR: rgb(255,0,0); FONT-STYLE: italic; FONT-FAMILY: times new roman, new york, times,
serif"> Prof.Mahapatra lab</SPAN><BR style="COLOR: rgb(255,0,0); FONT-STYLE: italic; FONT-FAMILY: times new roman, new york, times, serif"><SPAN style="COLOR: rgb(255,0,0); FONT-STYLE: italic; FONT-FAMILY: times new roman, new york, times,
serif"> School of Chemistry</SPAN><BR style="COLOR: rgb(255,0,0); FONT-STYLE: italic; FONT-FAMILY: times new roman, new york, times, serif"><SPAN style="FONT-STYLE: italic"><SPAN style="COLOR: rgb(255,0,0); FONT-FAMILY: times new roman, new york, times,
serif"> University of Hyderabad</SPAN></SPAN><BR></DIV><SPAN style="FONT-STYLE: italic"></SPAN></DIV></TD></TR></TBODY></TABLE></DIV></TD></TR></TBODY></TABLE><BR></DIV><BR>-----Inline Attachment Follows-----<BR><BR>
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