[molpro-user] questions about POP calculations.

[Wang Mingwei]

Hello everyone,

Such following error occures when the Mulliken population analysis program
is switched on using the key word pop after the MCSCF calculations:
.......
......

1PROGRAM * MULTI (Direct Multiconfiguration SCF)       Authors: P.J.
Knowles, H.-J. Werner (1984)     S.T. Elbert (1988)
 Number of core orbitals:         18 ( 10  4  4  0 )
 Number of active  orbitals:      12 (  6  2  2  2 )
 Number of external orbitals:    102 ( 38 26 26 12 )
.........
.........

 First order spin density matrix for state 1.1 saved on record
2141.2(density set 1)
 First order charge density matrix for state 1.1 saved on record
2141.2(density set 2)
 First order spin density matrix for state 2.1 saved on record
2141.2(density set 3)
 First order charge density matrix for state 2.1 saved on record
2141.2(density set 4)
 First order spin density matrix for state 3.1 saved on record
2141.2(density set 5)
 First order charge density matrix for state 3.1 saved on record
2141.2(density set 6)
 First order spin density matrix for state 4.1 saved on record
2141.2(density set 7)
 First order charge density matrix for state 4.1 saved on record
2141.2(density set 8)
.........
.........
1PROGRAM * POP (Mulliken population analysis)

 ?REQUESTED DENSITY NOT FOUND IN RECORD    2141.2  TYPE(S)=1.1

 THE RECORD CONTAINS THE FOLLOWING MCSCF DATA:
 ORBITALS/MULTI      SET= 1  STATE= -7.1  MS2=5  NELEC= 17
 DENSITY/SPIN        SET= 1  STATE=  1.1  MS2=5  NELEC= 17
 DENSITY/CHARGE      SET= 2  STATE=  1.1  MS2=5  NELEC= 17
 DENSITY/SPIN        SET= 3  STATE=  2.1  MS2=5  NELEC= 17
 DENSITY/CHARGE      SET= 4  STATE=  2.1  MS2=5  NELEC= 17
 DENSITY/SPIN        SET= 5  STATE=  3.1  MS2=5  NELEC= 17
 DENSITY/CHARGE      SET= 6  STATE=  3.1  MS2=5  NELEC= 17
 DENSITY/SPIN        SET= 7  STATE=  4.1  MS2=5  NELEC= 17
 DENSITY/CHARGE      SET= 8  STATE=  4.1  MS2=5  NELEC= 17
 DENSITY/SPIN        SET= 9  STATE=  1.2  MS2=5  NELEC= 17
 DENSITY/CHARGE      SET=10  STATE=  1.2  MS2=5  NELEC= 17
 DENSITY/SPIN        SET=11  STATE=  1.3  MS2=5  NELEC= 17
 DENSITY/CHARGE      SET=12  STATE=  1.3  MS2=5  NELEC= 17
 DENSITY/SPIN        SET=13  STATE=  1.4  MS2=5  NELEC= 17
 DENSITY/CHARGE      SET=14  STATE=  1.4  MS2=5  NELEC= 17
 DENSITY/CHARGE      SET=15  STATE= -7.4  MS2=5  NELEC= 17
 DENSITY/SPIN        SET=16  STATE= -7.4  MS2=5  NELEC= 17
 ORBITALS/NATURAL    SET= 2  STATE= -7.1  MS2=5  NELEC= 17
 GROUP/NATURAL       SET= 1  STATE= -7.1  MS2=5  NELEC= 17
 OCC/NATURAL         SET= 2  STATE= -7.1  MS2=5  NELEC= 17
 EIG/NATURAL         SET= 2  STATE= -7.1  MS2=5  NELEC= 17

And the following is the input file :


***CrCu
memory,250,m
file,2,crcu-sextet.wfu
gprint,orbital,basis
geometry={angstrom
Cr
Cu,Cr,2.5}

basis={spdf,Cr,Bauschlicher-ANO;c,
spdf,Cu,Bauschlicher-ANO;c}

dkroll=1
uhf
occ,16,6,6,2
closed,12,5,5,1
wf,53,1,7
maxiter,100
orbprint,10

multi
occ,16,6,6,2
core,10,4,4;closed,10,5,5;
wf,53,1,5;state,4;wf,53,2,5;wf,53,3,5;wf,53,4,5;

multi
occ,16,6,6,2
core,10,4,4;closed,10,4,4;
wf,53,1,5;state,4;wf,53,2,5;wf,53,3,5;wf,53,4,5;
(natorb,2141.2)                                  !!! The error is the same
with or  without  this
                                                        !!! sentence.
pop;density,2141.2,charge,state,1.1
pop;density,2141.2,charge,state,2.1
pop;density,2141.2,charge,state,3.1
pop;density,2141.2,charge,state,4.1
pop;density,2141.2,charge,state,1.2
pop;density,2141.2,charge,state,1.3


Similar error occurs after the MRCI calculations:
.........
.........
1PROGRAM * CI (Multireference internally contracted CI)     Authors: H.-J.
Werner, P.J. Knowles, 1987

 Convergence thresholds:  THRVAR = 1.00D-10  THRDEN = 1.00D-06

 Number of optimized states:  4  Roots:   1   2   3   4
 Number of reference states:  4  Roots:   1   2   3   4
.........
 .........
ILLEGAL COMMAND  DM

1PROGRAM * POP (Mulliken population analysis)

 ?DUMP RECORD    4051.2 NOT FOUND

And the following is the input file:

 memory,250,m
 gprint,orbital,basis
 geometry={angstrom
 Cr
 Cu,Cr,2.5}

 basis={spdf,Cr,Bauschlicher-ANO;c,
 spdf,Cu,Bauschlicher-ANO;c}

 dkroll=1
 uhf
 occ,16,6,6,2
 closed,12,5,5,1
 wf,53,1,7
 maxiter,100
 orbprint,10

 multi
 occ,16,6,6,2
 core,10,4,4;closed,10,5,5;
 wf,53,1,5;state,4;wf,53,2,5;wf,53,3,5;wf,53,4,5;

 multi
 occ,16,6,6,2
 core,10,4,4;closed,10,4,4;
 wf,53,1,5;state,4;wf,53,2,5;wf,53,3,5;wf,53,4,5;

 mrci
 occ,16,6,6,2
 core,10,4,4;closed,10,4,4
 wf,53,1,5;state,4;option,nstati=6;
 ed15_(1)=energd(1)
 ed15_(2)=energd(2)
 ed15_(3)=energd(3)
 ed15_(4)=energd(4)
dm,4051.2
 pop
 density,4051.2,state,1.1

I don't why these errors occur.
Any reply would be appreciated.
Thank you.

mingwei
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