Hello,<br><br>I do series of MRCI calculation<span style="font-size: 12pt; font-family: Times;" lang="EN-US"> for BrCl of given </span><span style="font-size: 12pt; font-family: Times;" lang="EN-US">internuclear
separations between 1.6 and 6.0 </span><span style="font-size: 12pt; font-family: Times;" lang="EN-US">Å</span><span style="font-size: 12pt; font-family: Times;" lang="EN-US">. <br>When the separation is smaller than 2.2
</span><span style="font-size: 12pt; font-family: Times;" lang="EN-US">Å </span><span style="font-size: 12pt; font-family: Times;" lang="EN-US">the following same errors occur:<br> Number of core orbitals: 14 ( 8 3 3 0 )
<br> Number of closed-shell orbitals: 5 ( 2 1 1 1 )<br> Number of active orbitals: 8 ( 4 2 2 0 )<br> Number of external orbitals: 150 ( 56 36 36 22 )<br> <br> Molecular orbitals read from record
2140.2 Type=MCSCF/NATURAL (state averaged)<br> <br> Coulomb and exchange operators available. No transformation done.<br> <br> Number of p-space configurations: 6<br> Removal of internal vectors e(1)< 0.1000000E-14
<br> e(1).le.1.d-15 -0.4701101E-15<br> Catastrophic failure in diagonalization(hsdel)<br> The expansion set has become singular<br> This difficulty can arise for many reasons<br> Sometimes it helps to redefine P space<br>
Otherwise, try increasing or decreasing reference space or nstati<br> <br> ERROR EXIT<br> CURRENT STACK: CIPRO MAIN<br>But when the distance is larger than 2.2 </span><span style="font-size: 12pt; font-family: Times;" lang="EN-US">
Å, MRCI convergence normally.<br>So, what is reason?<br>The following is the input file:<br>***BrCl***<br>memory,90,m<br>gprint,orbital,basis<br>geometry={angstrom;<br> BR;<br> CL,BR,2.15;}<br>basis={spdfg,BR,cc-pVQZ-DK;c;
<br>s,BR,0.442700000E-01;<br>p,BR,0.305130000E-01;<br>d,BR,0.829000000E-01;<br>f,BR,0.174800000E+00;<br>g,BR,0.311000000E+00;<br>spdfg,CL,cc-pVQZ-DK;c;<br>s,CL,0.519000000E-01;<br>p,CL,0.376000000E-01;<br>d,CL,0.952000000E-01
;<br>f,CL,0.217000000E+00;<br>g,CL,0.378000000E+00;}<br><br>dkroll=1;<br>hf;<br>occ,13,6,6,1;wf,52,1,0;<br><br>multi;occ,14,6,6,1;core,8,3,3;closed,10,4,4,1;<br>wf,52,1,0;state,3;wf,52,1,2;state,3;wf,52,2,0;state,2;wf,52,2,2;state,2;
<br>wf,52,3,0;state,2;wf,52,3,2;state,2;wf,52,4,0;state,2;wf,52,4,2;state,3;<br><br>mrci;occ,14,6,6,1;core,8,3,3;closed,10,4,4,1;wf,52,1,0;<br>option,nstati=6;state,3;<br>e_10(1)=energd(1)<br>e_10(2)=energd(2)<br>e_10(3)=energd(3)
<br>mrci;occ,14,6,6,1;core,8,3,3;closed,10,4,4,1;wf,52,1,2;<br>option,nstati=6;state,3;<br>e_12(1)=energd(1)<br>e_12(2)=energd(2)<br>e_12(3)=energd(3)<br><br>mrci;occ,14,6,6,1;core,8,3,3;closed,10,4,4,1;wf,52,2,0;<br>option,nstati=4;state,2;
<br>e_20(1)=energd(1)<br>e_20(2)=energd(2)<br><br>mrci;occ,14,6,6,1;core,8,3,3;closed,10,4,4,1;wf,52,2,2;<br>option,nstati=4;state,2;<br>e_22(1)=energd(1)<br>e_22(2)=energd(2)<br><br>mrci;occ,14,6,6,1;core,8,3,3;closed,10,4,4,1;wf,52,4,0;
<br>option,nstati=4;state,2;<br>e_40(1)=energd(1)<br>e_40(2)=energd(2)<br><br>mrci;occ,14,6,6,1;core,8,3,3;closed,10,4,4,1;wf,52,4,2;<br>option,nstati=6;state,3;<br>e_42(1)=energd(1)<br>e_42(2)=energd(2)<br>e_42(3)=energd(3)
<br><br>table,e_10;digits,8;<br>table,e_12;digits,8;<br>table,e_20;digits,8;<br>table,e_22;digits,8;<br>table,e_40;digits,8;<br>table,e_42;digits,8;<br>In addition, in this work the basis set </span><span style="font-size: 12pt; font-family: Times;" lang="EN-US">
cc-pvqz-dk is used and </span><span style="font-size: 12pt; font-family: Times;" lang="EN-US">one more diffusion function is added to s,p,d,f,g respectively.<br>However, I have suceeded to do such similar a series of calculation using one smaller cc-pvtz-dk basis set.
<br>So, does the error be involved in the size of basis set?<br><br>Thanks a lot.<br>mingwei<br></span>