<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><font class="Apple-style-span" face="Helvetica">Dear all,</font><div><font class="Apple-style-span" face="Helvetica"><br></font></div><div><font class="Apple-style-span" face="Helvetica">I would be grateful for a response or for others to let me know if they encounter the same error (input file included at the bottom).</font></div><div><font class="Apple-style-span" face="Helvetica"><br></font></div><div><div><span class="Apple-style-span" style="font-family: Helvetica; ">I calculated the SiH2 spin orbit coupling for </span><span class="Apple-style-span" style="font-family: Helvetica; ">components (LSx, LSy, LSz) of the lowest energy singlet and triplet states.</span></div><div><span class="Apple-style-span" style="font-family: Helvetica; ">|S Ms> = |00> for singlet and </span><span class="Apple-style-span" style="font-family: Helvetica; ">|S Ms>=</span><span class="Apple-style-span" style="font-family: Helvetica; ">|1 -10,1> for triplet.</span></div><div><font class="Apple-style-span" face="Helvetica"><br></font></div><div><font class="Apple-style-span" face="Helvetica">Now the problem occurs with the number of processors I use. Below is the </font><span class="Apple-style-span" style="font-family: Helvetica; "><00 | LSy | 1 1></span><span class="Apple-style-span" style="font-family: Helvetica; "> output data for which I varied the number of processors and also included the lsint keyword or not:</span></div><div><font class="Apple-style-span" face="Helvetica"><br></font></div><div><font class="Apple-style-span" face="Helvetica"># of processors<span class="Apple-tab-span" style="white-space: pre; "> </span></font><span class="Apple-style-span" style="font-family: Helvetica; "><00 | LSy | 1 1></span><font class="Apple-style-span" face="Helvetica">, without lsint <span class="Apple-tab-span" style="white-space:pre"> </span><span class="Apple-tab-span" style="white-space: pre; "> </span></font><span class="Apple-style-span" style="font-family: Helvetica; "><00 | LSy | 1 1></span><font class="Apple-style-span" face="Helvetica">, with lsint</font></div><div><font class="Apple-style-span" face="Helvetica"><span class="Apple-tab-span" style="white-space: pre; "> </span>2<span class="Apple-tab-span" style="white-space: pre; "> </span>-44.7 cm-1<span class="Apple-tab-span" style="white-space:pre"> </span></font><span class="Apple-style-span" style="font-family: Helvetica; "><span class="Apple-tab-span" style="white-space: pre; ">41.8 cm-1</span></span></div><div><span class="Apple-style-span" style="font-family: Helvetica; "><span class="Apple-tab-span" style="white-space: pre; "> </span>4<span class="Apple-tab-span" style="white-space: pre; "> </span>-138.9 cm-1<span class="Apple-tab-span" style="white-space: pre; "> </span></span><span class="Apple-style-span" style="font-family: Helvetica; "><span class="Apple-tab-span" style="white-space: pre; ">41.8 cm-1</span></span></div><div><span class="Apple-style-span" style="font-family: Helvetica; "><span class="Apple-tab-span" style="white-space: pre; "> </span>8<span class="Apple-tab-span" style="white-space: pre; "> -327.5 cm-1</span><span class="Apple-tab-span" style="white-space: pre; "> </span></span><span class="Apple-style-span" style="font-family: Helvetica; "><span class="Apple-tab-span" style="white-space: pre; ">41.8 cm-1</span></span></div><div><font class="Apple-style-span" face="Helvetica"><span class="Apple-tab-span" style="white-space: pre; "> </span>12<span class="Apple-tab-span" style="white-space: pre; "> -516.2</span><span class="Apple-tab-span" style="white-space: pre; ">cm-</span>1<span class="Apple-tab-span" style="white-space: pre; "> </span></font><span class="Apple-style-span" style="font-family: Helvetica; "><span class="Apple-tab-span" style="white-space: pre; ">41.8 cm-1</span></span></div><div></div><div></div><div></div><div><font class="Apple-style-span" face="Helvetica"><br></font></div><div><font class="Apple-style-span" face="Helvetica">A plot of the number of processors vs. without lsint </font><span class="Apple-style-span" style="font-family: Helvetica; "><00 | LSy | 1 1></span><font class="Apple-style-span" face="Helvetica"> produces an exact linear plot. </font></div><div><font class="Apple-style-span" face="Helvetica">This scaling of the spin-orbit coupling occurs for all 9 components of </font><span class="Apple-style-span" style="font-family: Helvetica; ">LSx, LSy, LSz between triplet and singlet states</span><span class="Apple-style-span" style="font-family: Helvetica; ">.</span></div><div><span class="Apple-style-span" style="font-family: Helvetica; ">I have included the input file below.</span></div><div><span style="text-align: start; text-indent: 0px; background-color: rgb(255, 255, 240); display: inline !important; float: none; "><div><font class="Apple-style-span" face="Helvetica"><br></font></div><div style="color: rgb(0, 0, 0); font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-size: medium; "><font class="Apple-style-span" face="Helvetica">Thanks,</font></div><div style="color: rgb(0, 0, 0); font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-size: medium; "><font class="Apple-style-span" face="Helvetica">Ryan Zaari</font></div><div style="color: rgb(0, 0, 0); font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-size: medium; "><font class="Apple-style-span" face="Helvetica"><br></font></div><div style="color: rgb(0, 0, 0); font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-size: medium; "><font class="Apple-style-span" face="Helvetica"><br></font></div><div style="color: rgb(0, 0, 0); font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-size: medium; "><font class="Apple-style-span" face="Helvetica"><br></font></div><div style="color: rgb(0, 0, 0); font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-size: medium; "><font class="Apple-style-span" face="Helvetica"><br></font></div><div style="color: rgb(0, 0, 0); font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-size: medium; "><font class="Apple-style-span" face="Helvetica"><br></font></div><div><font class="Apple-style-span" face="Helvetica"><div>***,SiH2</div><div>memory,100,m</div><div><br></div><div>nosym</div><div>geomtyp=xyz</div><div>geometry={</div><div>Si 0.0000006195 0.0232176634 -0.0512652632;</div><div>H -0.0000087894 0.8058770300 1.0930785117;</div><div>H -0.0000084752 -1.4528938516 0.3355529707;</div><div>}</div><div><br></div><div>basis = TZVP</div><div><br></div><div>HF</div><div><br></div><div>{casscf</div><div>maxiter,40</div><div>occ,11</div><div> closed,5</div><div> wf,16,1,0;state,2;</div><div> wf,16,1,2</div><div> dynw,10</div><div> cpmcscf,grad,1.1,ms2=0,record=5102.1</div><div> cpmcscf,grad,1.1,ms2=2,record=5101.1</div><div> }</div><div><br></div><div>!lsint</div><div><br></div><div>{mrci; maxiter, 100, 100; wf,16,1,0;noexc;save,4010.3}</div><div>{mrci; maxiter, 100, 100; wf,16,1,2;noexc;save,4030.3}</div><div><br></div><div><br></div><div>{mrci;TRANLS, 4010.3, 4030.3, 0, 2, LSY}</div><div style="color: rgb(0, 0, 0); font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; font-size: medium; "><br></div></font></div></span></div></div></body></html>