<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;">Dear users,<div><br></div><div>I am trying to print out the difference between the densities of a dimer and of monomers. </div><div>My input:</div><div><br></div><div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>gthresh,energy=1.d-10,orbital=1E-10,grid=1.d-10</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><i><br></i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>basis=avdz</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><i><br></i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><i>geometry={</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>8</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>H4-H4 chain</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>H1 0.0 0.0000000000000 0.0000000000000</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>H2 0.95252 0.0000000000000 0.0000000000000</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>H3 1.90504 0.0000000000000 0.0000000000000</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>H4 2.85756 0.0000000000000 0.0000000000000</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>H5 0.47626 2.64165 0.0000000000000</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>H6 1.42878 2.64165 0.0000000000000</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>H7 2.38130 2.64165 0.0000000000000</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>H8 3.33382 2.64165 0.0000000000000</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>}</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>hf </i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>{ccsd;core,0;save,density=5051.2}</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>dummy,h1,h2,h3,h4;</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>hf </i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>{ccsd;core,0;save,density=5052.2}</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>dummy,h5,h6,h7,h8;</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>hf </i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>{ccsd;core,0;save,density=5053.2}</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><i><br></i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>{matrop</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>load,ddimer,DEN,5051.2</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>load,dA,DEN,5052.2</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>load,dB,DEN,5053.2</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>add,dsum,dA,1,dB</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>add,ddiff,ddimer,-1,dsum</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>save,ddiff,2310.2</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>}</i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo; min-height: 13px;"><i><br></i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i>{CUBE,1.8_4.992_ccsd.cube;DENSITY,2310.2}</i></div></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i><br></i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><i><br></i></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;">produces an error in MATROP:</div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><br></div><div style="margin: 0px; font-size: 11px; font-family: Menlo;"><div style="margin: 0px;"> <i>?DUMP RECORD 5051.2 NOT FOUND</i></div><div style="margin: 0px; min-height: 13px;"><i><br></i></div><div style="margin: 0px;"><i> GLOBAL ERROR fehler on processor 0 </i></div></div><div><br></div><div><br></div><div>I tried renaming the records, but it didn’t help. I also tried saving the density matrix (<span style="font-family: Menlo; font-size: 11px;">{ccsd;core,0;dm,5051.2}</span>) with the same result. I am using Molpro2010 compiled with Gfortran.</div><div>I’ll be grateful for pointing out what I’m doing wrong.</div><div><br></div><div><br></div><div><br></div><div>Best,</div><div><br></div><div>Ewa Pastorczak </div>
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