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Maybe it will help if you add also quartet states to dw-SA-CASSCF that can arise in N3 molecule.
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Best</div>
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Jacek Klos<br>
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<div>On Mar 13, 2014, at 7:04 AM, rajgopal tammineni <<a href="mailto:rajgopal.uoh@gmail.com">rajgopal.uoh@gmail.com</a>></div>
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<div dir="ltr">Dear MOLPRO users,
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<div style=""> During the CASSCF calculations, I am getting this error </div>
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<div> *** WARNING *** <S**2> = 0.750000000 0.750000000 3.750000000</div>
<div> ANNIHILATE S = 1.5 COMPONENT</div>
<div> **** SINGULARITY IN SCHMIDT ORTHOGONALISER</div>
<div> ISTATE = 3</div>
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<div> GLOBAL ERROR fehler on processor 0</div>
<div> 0: fehler 1 (0x1).</div>
<div> 0: In mpi_utils.c [MPIGA_Error]: now exiting...</div>
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<div style="">There are no further instructions to further rectify this problem. Can some one please helm to sort this out.</div>
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<div style="">Here with I am giving the input:</div>
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<div> symmetry, z;</div>
<div> geometry = {</div>
<div> 3</div>
<div> N3 molecule xyz matrix</div>
<div> N, 1.12*toa, 0.0, 0.0</div>
<div> N, -1.12*toa, 0.0, 0.0</div>
<div> N, 0.00, 2.24*toa, 0.0</div>
<div> }</div>
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<div> {hf;</div>
<div> occ, 9, 2;</div>
<div> wf, 21, 1, 1;</div>
<div> save, 2041.2;</div>
<div> }</div>
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<div> {multi;</div>
<div> start, 2041.2;</div>
<div> closed, 3, 0;</div>
<div> occ, 12, 3;</div>
<div> wf, 21, 1, 1;</div>
<div> state, 2;</div>
<div> dynw, 3.0;</div>
<div> wf, 21, 2, 1;</div>
<div> state, 3;</div>
<div> dynw, 3.0;</div>
<div> natorb, 2241.2</div>
<div> }</div>
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<div style=""> Thanking you in advance</div>
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<div style="">With best regards</div>
<div style="">Rajgopal</div>
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