[molpro-user] questions about POP calculations.
H. -J. Werner
werner at theochem.uni-stuttgart.de
Tue Oct 10 07:30:09 BST 2006
It looks as if you input is wrong. the input should look like
{multi;wf,...;state,...;dm}
{pop;density,state=1.1}
{pop;density,state=2.1}
...
On Di, 10 Okt 2006, Wang Mingwei wrote:
>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
--
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 64400
Fax.: (0049) 711 / 685 64442
e-mail: werner at theochem.uni-stuttgart.de
More information about the Molpro-user
mailing list