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Dear Dibyendu,
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<div class="">the default in molpro is to evidently not include the 5p orbitals into the active space, hence your error since it only includes the 2 sigma MOs from the 2 6s orbitals. Since you’ve forced C2v symmetry with your choice of zmatrix, you need to
add two orbitals each in symmetries 1, 2, and 3 for the 6 5p orbitals (5pz, 5px, 5py). Currently you’re also asking for 4 states of symmetry 1, but the Pi states will be in symmetries 2 and 3. Try the following for 1 Sigma+ and 1 degenerate Pi state. Modify
your MRCI input correspondingly.</div>
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<div class="">{multi;occ,8,4,4,0</div>
<div class="">wf,18,1,0;state,1</div>
<div class="">wf,18,2,0;state,1</div>
<div class="">wf,18,3,0;state,1</div>
<div class="">orbital,ignore_error;</div>
<div class="">} </div>
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<div class="">regards,</div>
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<div class="">-Kirk</div>
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<blockquote type="cite" class="">
<div class="">On Dec 22, 2017, at 2:47 AM, <a href="mailto:msds@iacs.res.in" class="">
msds@iacs.res.in</a> wrote:</div>
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<div class="">Dear Molpro User and Developers:</div>
<div class=""> I am a beginer student learning the molpro softwere.</div>
<div class=""> I was trying to obtain the potential energy curves of Rb_2 molecule for singlet segma and pi states. But it gives an error. Beacause I unable to put the active space part. Although I have read molpro manual but I could not understand. <br class="">
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I am attachig the input file and output file for Rb_2 system.</div>
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Can any one help me out the solution and suggest me how to choose active space for a diatomic system.<br class="">
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<div class="">Thanks in advance</div>
<div class="">Dibyendu Sardar</div>
<div class="">Senior Research Fellow</div>
<div class="">Indian Association for the Cultivation</div>
<div class="">of Science, India</div>
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<span id="cid:06880A23-B36F-4AAC-ACA9-A5F335C180A1"><Rb2.out></span><span id="cid:3023FB6E-9CE8-4115-A7CE-BB5F46BDFB74"><Rb2.inp></span>_______________________________________________<br class="">
Molpro-user mailing list<br class="">
<a href="mailto:Molpro-user@molpro.net" class="">Molpro-user@molpro.net</a><br class="">
https://urldefense.proofpoint.com/v2/url?u=http-3A__www.molpro.net_mailman_listinfo_molpro-2Duser&d=DwICAg&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=ROS6N8y_1di0EiE4jl4DtmT85s0eArcqm4A4pVNEMJI&s=h9hTsipFahnbdwKI31L3lcMivj14wY4VwvP9zZr-DTE&e=</div>
</blockquote>
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