<div dir="ltr"><div><div><div><div>Dear Molpro user<br><br></div>I am new to Molpro. I am trying to do a CCSD(T) computation on Cs+ ion. I am getting this error<br><br>"<span style="color:rgb(0,0,255)">GLOBAL ERROR fehler on processor 2
GLOBAL ERROR fehler on processor 0
1PROGRAM * MP2 (Closed-shell) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992, U. Schumann, 2001
The number of valence orbitals is .le. 0.
One possible cause of this is that there are no orbitals available, ie you might have forgotten
to do a Hartree-Fock calculation. Another possiblity is that the number of electrons is .le. half
the number of uncorrelated core orbitals</span>."<br><br></div>I followed the molpro-user mail. There Grant has has suugested to remove the frozen core approximation. I tried to do this by adding the <span style="color:rgb(255,0,0)"><b>occ</b></span> and <span style="color:rgb(255,0,0)"><b>closed</b></span> keywords. Now I am getting a different error and it is as follows<br><br>"<span style="color:rgb(0,0,255)"> UNREASONABLE NORM. CALCULATION STOPPED<br><br> ITER. SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME<br> 1 236.84841342 -80.51358469 -96.09310400 -79.14109175 1.69446668 0.11D+01 0.78D+03 0 0 0.00<br><br> UNREASONABLE NORM. CALCULATION STOPPED<br> 2 51749.10971144 -1499.84390087 -1515.42342019 -1419.33031619 -15.69711558 0.84D+00 0.48D+05 0 0 0.00<br><br> UNREASONABLE NORM. CALCULATION STOPPED<br> 3 ************************************************************ 4167.26380732 0.24D+02 0.35D+10 0 0 0.00<br><br> UNREASONABLE NORM. CALCULATION STOPPED<br> 4 *************************************************************************** 0.26D+09 0.17D+20 0 0 0.01<br><br> UNREASONABLE NORM. CALCULATION STOPPED<br> 5 *************************************************************************** 0.26D+26 0.52D+39 0 0 0.01<br><br> UNREASONABLE NORM. CALCULATION STOPPED<br> 6 *************************************************************************** 0.93D+71 0.38D+96 0 0 0.01<br><br> UNREASONABLE NORM. CALCULATION STOPPED<br> 7 NaN************************************************************ 0.10+209 0.68+278 0 0 0.01<br> 8 NaN NaN NaN NaN NaN Infinity NaN 1 1 0.01<br> 9 NaN NaN NaN NaN NaN NaN NaN 2 2 0.01<br> 10 NaN NaN NaN NaN NaN NaN NaN 3 3 0.01<br> 11 NaN NaN NaN NaN NaN NaN NaN 4 4 0.01<br> 12 NaN NaN NaN NaN NaN NaN NaN 5 5 0.01<br> ? Error<br> ? Fatal programming error: next=0<br> ? The problem occurs in ccdiis</span>"<br><br></div>My Input file is as follows<br><br><span style="color:rgb(32,18,77)">"***,Cs<br>geometry={angstrom<br>1,Cs1,, 0.000000000, 0.000000000, 0.483004000<br>}<br>basis={<br>ECP, cs, 46, 3;<br>1; ! f POTENTIAL<br>2,3.1232690,-28.8843090;<br>3; ! s-f POTENTIAL<br>2,4.0797500,84.5477300;<br>2,2.4174060,16.6541730;<br>2,3.1232690,28.8843090;<br>3; ! p-f POTENTIAL<br>2,5.5140800,157.0490590;<br>2,2.1603160,26.4233070;<br>2,3.1232690,28.8843090;<br>3; ! d-f POTENTIAL<br>2,1.8074100,13.1727530;<br>2,.8581820,3.3428330;<br>2,3.1232690,28.8843090;<br>! CS def2-TZVP<br>s CS, 5.8778113443,4.3631538286,1.8048475155,.37485237136,.16384858778,.27230462048E-01,.11991533212E-01<br>c,1.3, .12859994983,-.34632569725,.69930637051<br>c,4.4, 1.0000000000<br>c,5.5, 1.0000000000<br>c,6.6, 1.0000000000<br>c,7.7, 1.0000000000<br>p CS, 4.2751856154,1.9656663360,.47689195212,.21529749588,.91450850296E-01,.17592078473E-01<br>c,1.4, .45723074174E-01,-.25019961976,.55660850066,.58218553406<br>c,5.5, 1.0000000000<br>c,6.6, 1.0000000000<br>d CS, 0.27941471548,0.62419809739E-01,0.15987870156E-01<br>c,1.1, 0.15040680034<br>c,2.2, 0.36150912942<br>c,3.3, 1.0000000000<br>}<br><br>{hf;occ,4;closed,4;wf,8,1,0}<br>CCSD(T)</span>"<br><br><br><br></div><div>Can anyone tell me how to remove the frozen core approximation?<br><br></div><div>Thanks in advance<br><br></div><div>with regards<br><br></div><div>Bhaskar Sharma<span><font color="#888888"><br></font></span></div><div>
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