<div dir="ltr">Two things -<br>1. I need to have a UHF input, since I am dealing with a doublet. <br>2. The present calculation is a conical intersection between A' and A" states. This is same as the conical intersection at the C3v geometry of methoxy molecule. In that case, I cannot have 2 states in the symmetry 1. <br>
<br>But in any case, I tried the input given to me by you, and it terminates with the following message - (this is the section of output of MULTI program..the UHF and optg calculations run ok.<br>1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)<br>
Number of closed-shell orbitals: 3 ( 3 )<br> Number of active orbitals: 6 ( 6 )<br> Number of external orbitals: 37 ( 37 )<br> State symmetry 1<br> Number of electrons: 11 Spin symmetry=Doublet Space symmetry=1<br>
Number of states: 2<br> Number of CSFs: 6 (6 determinants, 6 intermediate states)<br> NOEXTRA OPTION SET FOR FREQUENCY CALCULATION<br> Molecular orbitals read from record 2200.2 Type=UHF/NATURAL (state 1.1)<br>
Wavefunction dump at record 2140.2<br> Convergence thresholds 0.10E-05 (gradient) 0.10E-07 (energy) 0.10E-02 (step length)<br> Weight factors for state symmetry 1: 0.50000 0.50000<br> Number of orbital rotations: 351 ( 18 Core/Active 111 Core/Virtual 0 Active/Active 222 Active/Virtual)<br>
Total number of variables: 363<br> ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME<br> ?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION 3.1 - 4.1 D1E=-0.248D-06 D2E= 0.421D-07<br>
?WARNING, SMALL DIAGONAL HESSIAN ELEMENT FOR ROTATION 3.1 - 5.1 D1E=-0.632D-07 D2E= 0.135D-07<br> 1 60 7 0 -114.40430384 -114.40955138 -0.00524754 0.05457236 0.00064851 0.00000000 0.44D-01 0.35<br>
ERROR EXIT<br> CURRENT STACK: MAIN<br> 2 201 15 0 -114.40957522 -114.40957745 -0.00000223 0.00273117 0.00003244 0.00000000 0.10D-02 1.03<br> 3 60 16 0 -114.40957745 -114.40957745 0.00000000 0.00003241 0.00000000 0.00000000 0.28D-04 1.56<br>
** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.42D-09<br> CPMCSCF calculation required for state-averaged gradient calculation. Please add<br> CPMCSCF,GRAD,STATE=istate.isym<br> to the mcscf/casscf input, where istate.isym specifies the state for which the gradients are required.<br>
Note that gradients for state-averaged MCSCF can only be computed with segmented basis sets.<br> For more details, please refer to the MOLPRO manual.<br> ? Error<br> ? Missing cpmcscf<br> ? The problem occurs in musave<br>
-----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------<br>If I use the following input indicating that the intersection is of states of different symmetry, it terminates with the following message -<br>
NOEXTRA OPTION SET FOR FREQUENCY CALCULATION<br><br> ?STATE SYMMETRY NOT POSSIBLE: 2<br><br>My input looks like this - <br>basis=6-311++G<br>geomtype={zmat}<br>geometry={Angstrom;nosym<br> c;<br> o,c,oc;<br>
h1,c,h1c,o,h1co;<br> h2,c,h1c,o,h1co,h1,120.0;<br> h3,c,h1c,o,h1co,h1,240.0}<br>oc=1.410000, h1c=1.100000, h1co=109.100000<br><br> {uhf} !uhf input without symmetry<br> put,molden,met_uhf_6311++g.molden<br>
<br> {optg,space=zmat}<br> put,molden,met_opt_6311++g.molden<br><br> {casscf;<br> occ,9;<br> closed,3;<br> wf,17,1,1;<br> state,1;<br> weight,0.5<br> wf,17,2,1;<br> state,1;<br> weight,0.5<br> start,orbital=2200.2<br>
<br> CPMCSCF,HESS}<br> {optg,startcmd=casscf}<br> put,molden,met_cas_6311++g_con.molden<br> {frequencies}<br><br>Any hope of calculating frequencies keeping symmetry in the input?<br>Thanks<br>Jayashree<br><br><div class="gmail_quote">
On Sat, Oct 4, 2008 at 11:21 AM, Kirk Peterson <span dir="ltr"><<a href="mailto:kipeters@wsu.edu">kipeters@wsu.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div style="">The analytical MCSCF hessian calculation can only be performed without symmetry. I'm not sure about state-averaged wavefunctions, but you can try put a "nosym" in your geometry block after "Angstrom", comment out your rhf input, and then in your casscf input change this to something like:<div>
<br></div><div> {casscf;<br> occ,9;<br> closed,3;<br> wf,17,1,1;<br> state,2;<br> CPMCSCF,HESS}</div><div><br></div><div><br></div><div>-Kirk</div><div><br><div><div><div></div><div class="Wj3C7c"><div>On Oct 3, 2008, at 1:18 PM, Jayashree wrote:</div>
<br></div></div><blockquote type="cite"><div><div></div><div class="Wj3C7c"><div dir="ltr">I have located a conical intersection corresponding to the C3v geometry in methoxy molecule. I would like to calculate the normal mode frequencies of the molecule at this geometry. If I try to give the command 'frequencies' below 'optg', I get the following error: <br>
?STATE SYMMETRY NOT POSSIBLE: 2<br>How do I calculate the frequencies?<br><br>This is how my input file looks like - <br>***,methoxy <br>memory,128,m<br>file,2,met_cas_6311++<a href="http://g.wf" target="_blank">g.wf</a>,new;<br>
punch,met_cas_6311++g.pun<br> <br>gprint,basis,orbitals=6,civector<br><br>basis=6-311++G<br>geomtype={zmat}<br>geometry={Angstrom;<br> c;<br> o,c,oc;<br> h1,c,h1c,o,h1co;<br> h2,c,h1c,o,h1co,h1,120.0;<br>
h3,c,h1c,o,h1co,h1,240.0}<br> oc=1.410000, h1c=1.100000, h1co=109.100000<br><br> {uhf !uhf input with symmetry<br> occ,7,2<br> open,7.1<br> wf,17,1,1}<br> put,molden,met_uhf_6311++g.molden<br><br> {optg,space=zmat}<br>
put,molden,met_opt_6311++g.molden<br> <br> {casscf;<br> occ,7,2;<br> closed,3,0;<br> wf,17,1,1;<br> state,1;<br> weight,0.5<br> wf,17,2,1;<br> state,1;<br> weight,0.5<br> start,orbital=2200.2<br>!put,molden,met_cas_6311++g_gs.molden<br>
<br> CPMCSCF,GRAD,1.1,spin=0.5,accu=1.0d-7,record=5101.1<br> CPMCSCF,GRAD,1.2,spin=0.5,accu=1.0d-7,record=5102.1}<br> put,molden,met_cas_6311++g.molden<br><br> {Force<br> SAMC,5101.1<br> CONICAL,6100.1}<br><br> {Force<br>
SAMC,5102.1<br> CONICAL,6100.1}<br><br> {optg,startcmd=casscf}<br> put,molden,met_cas_6311++g_con.molden<br> {frequencies}<br><br clear="all"><br>-- <br>Jayashree<br> </div></div></div> _______________________________________________<br>
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</blockquote></div><br></div></div></blockquote></div><br><br clear="all"><br>-- <br>Jayashree<br>
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