Hello everyone,<br><br>Such following error occures when the Mulliken population analysis program is switched on using the key word pop after the MCSCF calculations:<br>.......<br>......<br><br>1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors:
P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)<br> Number of core orbitals: 18 ( 10 4 4 0 )<br> Number of active orbitals: 12 ( 6 2 2 2 )<br> Number of external orbitals: 102 ( 38 26 26 12 )
<br>.........<br>.........<br><br> First order spin density matrix for state 1.1 saved on record 2141.2 (density set 1)<br> First order charge density matrix for state 1.1 saved on record 2141.2 (density set 2)<br> First order spin density matrix for state
2.1 saved on record 2141.2 (density set 3)<br> First order charge density matrix for state 2.1 saved on record 2141.2 (density set 4)<br> First order spin density matrix for state 3.1 saved on record 2141.2 (density set 5)
<br> First order charge density matrix for state 3.1 saved on record 2141.2 (density set 6)<br> First order spin density matrix for state 4.1 saved on record 2141.2 (density set 7)<br> First order charge density matrix for state
4.1 saved on record 2141.2 (density set 8)<br>.........<br>.........<br>1PROGRAM * POP (Mulliken population analysis)<br><br> ?REQUESTED DENSITY NOT FOUND IN RECORD 2141.2 TYPE(S)=1.1<br> <br> THE RECORD CONTAINS THE FOLLOWING MCSCF DATA:
<br> ORBITALS/MULTI SET= 1 STATE= -7.1 MS2=5 NELEC= 17<br> DENSITY/SPIN SET= 1 STATE= 1.1 MS2=5 NELEC= 17<br> DENSITY/CHARGE SET= 2 STATE= 1.1 MS2=5 NELEC= 17<br> DENSITY/SPIN SET= 3 STATE=
2.1 MS2=5 NELEC= 17<br> DENSITY/CHARGE SET= 4 STATE= 2.1 MS2=5 NELEC= 17<br> DENSITY/SPIN SET= 5 STATE= 3.1 MS2=5 NELEC= 17<br> DENSITY/CHARGE SET= 6 STATE= 3.1 MS2=5 NELEC= 17<br> DENSITY/SPIN SET= 7 STATE=
4.1 MS2=5 NELEC= 17<br> DENSITY/CHARGE SET= 8 STATE= 4.1 MS2=5 NELEC= 17<br> DENSITY/SPIN SET= 9 STATE= 1.2 MS2=5 NELEC= 17<br> DENSITY/CHARGE SET=10 STATE= 1.2 MS2=5 NELEC= 17<br> DENSITY/SPIN SET=11 STATE=
1.3 MS2=5 NELEC= 17<br> DENSITY/CHARGE SET=12 STATE= 1.3 MS2=5 NELEC= 17<br> DENSITY/SPIN SET=13 STATE= 1.4 MS2=5 NELEC= 17<br> DENSITY/CHARGE SET=14 STATE= 1.4 MS2=5 NELEC= 17<br> DENSITY/CHARGE SET=15 STATE= -
7.4 MS2=5 NELEC= 17<br> DENSITY/SPIN SET=16 STATE= -7.4 MS2=5 NELEC= 17<br> ORBITALS/NATURAL SET= 2 STATE= -7.1 MS2=5 NELEC= 17<br> GROUP/NATURAL SET= 1 STATE= -7.1 MS2=5 NELEC= 17<br> OCC/NATURAL SET= 2 STATE= -
7.1 MS2=5 NELEC= 17<br> EIG/NATURAL SET= 2 STATE= -7.1 MS2=5 NELEC= 17<br><br>And the following is the input file :<br><br><br>***CrCu<br>memory,250,m<br>file,2,crcu-sextet.wfu<br>gprint,orbital,basis<br>geometry={angstrom
<br>Cr<br>Cu,Cr,2.5}<br><br>basis={spdf,Cr,Bauschlicher-ANO;c,<br>spdf,Cu,Bauschlicher-ANO;c}<br><br>dkroll=1<br>uhf<br>occ,16,6,6,2<br>closed,12,5,5,1<br>wf,53,1,7<br>maxiter,100<br>orbprint,10<br><br>multi<br>occ,16,6,6,2
<br>core,10,4,4;closed,10,5,5;<br>wf,53,1,5;state,4;wf,53,2,5;wf,53,3,5;wf,53,4,5;<br><br>multi<br>occ,16,6,6,2<br>core,10,4,4;closed,10,4,4;<br>wf,53,1,5;state,4;wf,53,2,5;wf,53,3,5;wf,53,4,5;<br>(natorb,2141.2) !!! The error is the same with or without this
<br> !!! sentence. <br>pop;density,2141.2,charge,state,1.1<br>pop;density,2141.2,charge,state,2.1<br>pop;density,2141.2,charge,state,3.1<br>pop;density,2141.2,charge,state,
4.1<br>pop;density,2141.2,charge,state,1.2<br>pop;density,2141.2,charge,state,1.3<br><br>
<br>Similar error occurs after the MRCI calculations:<br>.........<br>.........<br>1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987<br><br> Convergence thresholds: THRVAR =
1.00D-10 THRDEN = 1.00D-06<br><br> Number of optimized states: 4 Roots: 1 2 3 4<br> Number of reference states: 4 Roots: 1 2 3 4<br>.........<br> .........<br>ILLEGAL COMMAND DM <br><br>1PROGRAM * POP (Mulliken population analysis)
<br> <br> ?DUMP RECORD 4051.2 NOT FOUND<br><br>And the following is the input file:<br><br> memory,250,m<br> gprint,orbital,basis<br> geometry={angstrom<br> Cr<br> Cu,Cr,2.5}<br><br> basis={spdf,Cr,Bauschlicher-ANO;c,<br>
spdf,Cu,Bauschlicher-ANO;c}<br><br> dkroll=1<br> uhf<br> occ,16,6,6,2<br> closed,12,5,5,1<br> wf,53,1,7<br> maxiter,100<br> orbprint,10<br><br> multi<br> occ,16,6,6,2<br> core,10,4,4;closed,10,5,5;<br> wf,53,1,5;state,4;wf,53,2,5;wf,53,3,5;wf,53,4,5;
<br> <br> multi<br> occ,16,6,6,2<br> core,10,4,4;closed,10,4,4;<br> wf,53,1,5;state,4;wf,53,2,5;wf,53,3,5;wf,53,4,5;<br> <br> mrci<br> occ,16,6,6,2<br> core,10,4,4;closed,10,4,4<br> wf,53,1,5;state,4;option,nstati=6;<br>
ed15_(1)=energd(1)<br> ed15_(2)=energd(2)<br> ed15_(3)=energd(3)<br> ed15_(4)=energd(4)<br>dm,4051.2<br> pop<br> density,4051.2,state,1.1<br><br>I don't why these errors occur. <br>Any reply would be appreciated.<br>Thank you.
<br><br>mingwei<br>