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Hi,
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<div class="">you have a few different problems. </div>
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<div class="">1) The one that is causing the crash is in your geometry specification. For geomtyp=xyz, you need a comment line after you give the number of atoms. So this should look like:</div>
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<div class=""> geometry={</div>
<div class=""> 11</div>
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some comment<br class="">
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<div class=""> c -1.718709 -0.915067 0.000000</div>
<div class=""> c -1.404240 0.390665 0.000000</div>
<div class=""> c -0.039788 0.957497 0.000000</div>
<div class=""> c 1.083537 0.260963 0.000000</div>
<div class=""> c 2.177125 -0.470488 0.000000</div>
<div class=""> h -2.743881 -1.236940 0.000000</div>
</div>
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<div class=""> h -0.965876 -1.682834 0.000000</div>
<div class=""> h -2.199370 1.116760 0.000000</div>
<div class=""> h 0.037106 2.031949 0.000000</div>
<div class=""> h 2.646562 -0.773291 0.919308</div>
<div class=""> h 2.646562 -0.773291 -0.919308</div>
<div class=""> }</div>
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<div class="">1) while you don’t need the symmetry directive (the program will automatically detect Cs symmetry), the syntax would be “symmetry,z”</div>
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<div class="">2) “units” is not a valid directive in Molpro. If you want to set angstrom units (note this is actually the default for geomtyp=xyz), just specify “angstroms” before the geometry block.</div>
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<div class="">3) In the hf, “spin” is not the multiplicity but the multiplicity minus one (i.e., the number of unpaired electrons). So set spin=0.</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 Jul 7, 2017, at 12:24 AM, Gayatri Biswal <<a href="mailto:gtr09bswl@gmail.com" class="">gtr09bswl@gmail.com</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div dir="ltr" class="">Respected all,
<div class=""> I am trying to do caspt2 calculation with Cs symmetric molecule in molpro. As a beginner, I am facing difficulty in solving this issue: (the output file)
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<div class=""> Primary working directories : /tmp/guest</div>
<div class=""> Secondary working directories : /tmp/guest</div>
<div class=""> Wavefunction directory : /home/guest/wfu/</div>
<div class=""> Main file repository : /tmp/guest/</div>
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</div>
<div class=""> SHA1 : 1971318a7c8b7689ab212db5e53cd7feda41ecd9</div>
<div class=""> NAME : 2012.1.52</div>
<div class=""> ARCHNAME : Linux/x86_64</div>
<div class=""> FC : /usr/bin/gfortran</div>
<div class=""> FCVERSION : 4.8.5</div>
<div class=""> BLASLIB :</div>
<div class=""> id : niser</div>
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</div>
<div class=""> Nodes nprocs</div>
<div class=""> <a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__chemlab4.niser.ac.in&d=DwMGaQ&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=5MwDf41QRspWyBJUVz7V24V1rrp6VZ0Oa6K8L7xw-CA&s=dJAePG39sGJmXlRTSuYCfaitlwmnCxK-CvI9IVsjc9E&e=" class="">chemlab4.niser.ac.in</a>
1</div>
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<div class=""> Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7</div>
<div class=""> default implementation of scratch files=df</div>
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<div class=""> ***,va caspt2</div>
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<div class=""> memory,400,m</div>
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<div class=""> units=angstrom</div>
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<div class=""> gprint,orbitals=15,pspace</div>
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<div class=""> geomtyp=xyz</div>
<div class=""> symmetry=Cs</div>
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<div class=""> geometry={</div>
<div class=""> 11</div>
<div class=""> c -1.718709 -0.915067 0.000000</div>
<div class=""> c -1.404240 0.390665 0.000000</div>
<div class=""> c -0.039788 0.957497 0.000000</div>
<div class=""> c 1.083537 0.260963 0.000000</div>
<div class=""> c 2.177125 -0.470488 0.000000</div>
<div class=""> h -2.743881 -1.236940 0.000000</div>
</div>
<div class="">
<div class=""> h -0.965876 -1.682834 0.000000</div>
<div class=""> h -2.199370 1.116760 0.000000</div>
<div class=""> h 0.037106 2.031949 0.000000</div>
<div class=""> h 2.646562 -0.773291 0.919308</div>
<div class=""> h 2.646562 -0.773291 -0.919308</div>
<div class=""> }</div>
<div class=""> cartesian,1</div>
<div class=""> basis=sto-3g</div>
<div class=""> {hf;</div>
<div class=""> wf,charge=0,symmetry=0,spin=1;</div>
<div class=""> orbital,2100.2}</div>
<div class=""> put,molden,va-rhf.molden;</div>
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<div class=""> cartesian,1</div>
<div class=""> basis=sto-3g</div>
<div class=""> {casscf</div>
<div class=""> closed,25,6</div>
<div class=""> occ,25,6</div>
<div class=""> start,2101.2</div>
<div class=""> orbital,2102.2}</div>
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<div class=""> put,molden,va-cas-sto-3g.molden;orb,2102.2</div>
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<div class=""> cartesian,1</div>
<div class=""> basis=6-31g(d)</div>
<div class=""> {casscf</div>
<div class=""> closed,25,6</div>
<div class=""> occ,25,6</div>
<div class=""> start,2102.2</div>
<div class=""> orbital,2103.2}</div>
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<div class=""> put,molden,va-cas-6-31g(d).molden;orb,2103.2</div>
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<div class="">
<div class=""> {rs2,</div>
<div class=""> state,1,1}</div>
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<div class=""> Variables initialized (782), CPU time= 0.00 sec</div>
<div class=""> Commands initialized (547), CPU time= 0.01 sec, 517 directives.</div>
<div class=""> Default parameters read. Elapsed time= 0.03 sec</div>
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<div class=""> Checking input...</div>
<div class=""> Passed</div>
<div class="">1</div>
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<div class=""> *** PROGRAM SYSTEM MOLPRO ***</div>
<div class=""> Copyright, University College Cardiff Consultants Limited, 2008</div>
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<div class=""> Version 2012.1 linked Jun 27 2017 09:56:37</div>
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<div class=""> **********************************************************************************************************************************</div>
<div class=""> LABEL * va caspt2</div>
<div class=""> Linux-3.10.0-327.13.1.el7.x86_64/<a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__chemlab4.niser.ac.in&d=DwMGaQ&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=5MwDf41QRspWyBJUVz7V24V1rrp6VZ0Oa6K8L7xw-CA&s=dJAePG39sGJmXlRTSuYCfaitlwmnCxK-CvI9IVsjc9E&e=" class="">chemlab4.niser.ac.in</a>(x86_64)
64 bit serial version DATE: 07-Jul-17 TIME: 12:47:51</div>
<div class=""> **********************************************************************************************************************************</div>
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<div class=""> SHA1: 1971318a7c8b7689ab212db5e53cd7feda41ecd9</div>
<div class=""> **********************************************************************************************************************************</div>
<div class=""> SETTING UNITS = 1.88972613 BOHR</div>
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<div class=""> SETTING GEOMTYP = XYZ</div>
<div class=""> VARIABLE CS UNDEFINED, ASSUMING 0</div>
<div class=""> SETTING SYMMETRY = 0.00000000</div>
<div class=""> Faulty geometry input, specified line:</div>
<div class="">ENDGEOM</div>
<div class=""> Your input contained 1 fields, but there should have been 4</div>
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</div>
<div class=""> Z matrix Current Z-matrix</div>
</div>
<div class="">
<div class=""> ========</div>
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</div>
<div class=""> Records: 700.0 700.0</div>
<div class=""> Maximum, total, and current numbers of geometry points 100 0 0</div>
<div class=""> Orientation using atomic masses</div>
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<div class=""> # Tag N1 Distance N2 Angle N3 Angle J</div>
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<div class=""> 1 1 C 0 GX1 0 GY1 0 GZ1</div>
<div class=""> 2 2 C 0 GX2 0 GY2 0 GZ2</div>
<div class=""> 3 3 C 0 GX3 0 GY3 0 GZ3</div>
<div class=""> 4 4 C 0 GX4 0 GY4 0 GZ4 0</div>
<div class=""> 5 5 H 0 GX5 0 GY5 0 GZ5 0</div>
<div class=""> 6 6 H 0 GX6 0 GY6 0 GZ6 0</div>
<div class=""> 7 7 H 0 GX7 0 GY7 0 GZ7 0</div>
<div class=""> 8 8 H 0 GX8 0 GY8 0 GZ8 0</div>
<div class=""> 9 9 H 0 GX9 0 GY9 0 GZ9 0</div>
<div class=""> 10 10 H 0 GX10 0 GY10 0 GZ10 0</div>
<div class=""> ? Error</div>
<div class=""> ? Too few geometry parameters given on zmatrix line</div>
<div class=""> ? The problem occurs in zmatrix</div>
<div class=""> 129,1 Bot</div>
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<div class="">I can't the error in my input file. Please help me out with this. </div>
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<div class="">GB</div>
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