[molpro-user] Quary regarding EOMCCSD optimization and frequency calculatio

[Tatiana Korona]

Dear Dr. Reddy,

Molpro calculates frequencies numerically in this case, what means that it 
calculates energies at distorted geometries (x+delta x etc.). This in turn can 
lower symmetry in some cases. Therefore you have to

1. lower symmetry ("nosym")

2. check what is your state number when there is no symmetry

3. I also think that you should tell the program, which energy is supposed to be 
used for optimization. By default the variable energy(1) is taken, what is the 
ground-state CCSD energy, while in your case it will be energy(n) - see point 2 
how to find a correct n and the manual how to tell the optimization procedure 
what is should optimize.

Best wishes,

Tatiana Korona

  On Mon, 21 Apr 2014, samala nagaprasad reddy wrote:

> Dear Sir,
> I want to calculate the excited state optimization and frequency
> calculations using EOM-CCSD method.
> Here I am giving the input, after optimization I am getting the below
> error in log file
> *Input*
> ! equilibrium structure
> ***,coupling constants
> memory,400,m
> basis,avdz
> geomtyp = xyz
> geometry = {12,
> planar isomer
> C                  0.00000000    1.40113000    0.00000000
> C                  1.21341400    0.70056500    0.00000000
> C                  1.21341400   -0.70056500    0.00000000
> C                  0.00000000   -1.40113000    0.00000000
> C                 -1.21341400   -0.70056500    0.00000000
> C                 -1.21341400    0.70056500    0.00000000
> F                  0.00000000   -2.74720600    0.00000000
> F                  2.37915000   -1.37360300    0.00000000
> F                 -2.37915000    1.37360300    0.00000000
> F                  0.00000000    2.74720600    0.00000000
> F                  2.37915000    1.37360300    0.00000000
> F                 -2.37915000   -1.37360300    0.00000000
> end}
> {rhf;wf,90,1,0}
> {ccsd
> eom,1.2;}
> eopt=energy(2);
> optg,variable=eopt;
> frequencies;
> exit
>
>
> *Error in log file*
> ?ILLEGAL SYMMETRY ON EOM CARD: 2
> *End of out file*
> PROGRAM * HESSIAN
>
> Computing numerical hessian using default procedure for command CCSD
>
> Symmetry elements for unique displacements: X  Y  Z
>
> Using no symmetry in wavefunction calculations
>
> Running default procedure: RHF-SCF000  CCSD
>
>
> Numerically approximating hessian using central energy differences
>
> Task list generated. Total number of displacements:    188
>
>
> ERROR EXIT
> CURRENT STACK:      CIINP  MAIN
>
>
> **********************************************************************************************************************************
> DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
>              1      21     1496.21       500      610      700
> 701      900      950      970     1001      129      960
>                                          VAR    BASINP    GEOM     GEOM
> SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS
>                                         1100     1400     1410
> 1200     1210     1080     1600     1650     1300     1700
>                                           S        T        V
> H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER
>                                         2100
>                                          RHF
>
>              2       7        1.41       700     1000     2100
> 5600     5500      701     1001
>                                         GEOM     BASIS     RHF
> GINFO    HINFO    GEOM     BASIS
>
> PROGRAMS   *        TOTAL    FEHLER      OPTG      CCSD       RHF       INT
> CPU TIMES  *     58606.77      0.02  57514.70    841.00      9.08     36.29
> REAL TIME  *     66029.72 SEC
> DISK USED  *         5.73 GB
> **********************************************************************************************************************************
>
> Could you help me to calculate the excited state optimization and frequency
> calculations using EOM-CCSD method
>
> Best regards
> Nagaprasad Reddy
> School of Chemistry
> University of Hyderabad
>

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND

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