<div dir="ltr">Dear Molpro users,<div><font color="#000000"><br></font></div><div style><font color="#000000"> During dw-SA-CASSCF calculations, I have got the following error</font></div><div style>
<font color="#ff0000"><br></font></div><div style><div><font color="#ff0000"> NON-ZERO P-SPACE GRADIENT. LARGEST VALUE: 0.28D+02</font></div><div><font color="#ff0000"> Probably the p-space is not closed under symmetry operations. This can happen if</font></div>
<div><font color="#ff0000"> the initial orbitals are not symmetry adapted or if there is root-flipping between states of</font></div><div><font color="#ff0000"> different symmetry. Try different p-space threshold, or select p-space configurations manually.</font></div>
<div><font color="#ff0000"> The check can be bypassed by setting thresh,pspace=thr to a larger value.</font></div><div><font color="#ff0000"> Non-zero p-space gradient elements smaller than thr are ignored.</font></div><div>
<br></div><div><br></div><div style>As suggested by the error message, I have increased the threshold value of the pspace to 29 ( the largest value of p-space gradient is 28) but I still got the same error message. </div>
<div style><br></div><div style>Here is the input:</div><div style><br></div><div style><div> symmetry, z;</div><div> geometry = {</div><div> 3</div><div> N3 molecule xyz matrix</div><div> N, 1.385*toa, 0.0, 0.0</div>
<div> N, -1.385*toa, 0.0, 0.0</div><div> N, 0.0, 3.6, 0.0</div><div> }</div><div><br></div><div> {hf;</div><div> occ, 10, 2;</div><div> wf, 21, 1, 3;</div><div> save, 2041.2;</div>
<div> }</div><div><br></div><div> {multi;</div><div> start, 2041.2;</div><div> closed, 3, 0;</div><div> occ, 12, 3;</div><div> pspace, 29.0;</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> wf, 21, 2, 3;</div><div> state, 1;</div><div> dynw, 3.0;</div><div> natorb, 2241.2</div><div>
}</div><div><br></div><div> Thanking you in advance.</div><div><br></div><div><br></div><div style>With best regards</div><div style>Rajgopal</div></div></div></div>