<div dir="ltr"><div><div><div>Dear Sir, <br></div>I want to calculate the excited state optimization and frequency calculations using EOM-CCSD method.<br></div>Here I am giving the input, after optimization I am getting the below  error in log file<br>
</div><u>Input</u><br>! equilibrium structure<br> ***,coupling constants<br> memory,400,m<br> basis,avdz<br> geomtyp = xyz<br> geometry = {12,<br> planar isomer<br> C                  0.00000000    1.40113000    0.00000000<br>
 C                  1.21341400    0.70056500    0.00000000<br> C                  1.21341400   -0.70056500    0.00000000<br> C                  0.00000000   -1.40113000    0.00000000<br> C                 -1.21341400   -0.70056500    0.00000000<br>
 C                 -1.21341400    0.70056500    0.00000000<br> F                  0.00000000   -2.74720600    0.00000000<br> F                  2.37915000   -1.37360300    0.00000000<br> F                 -2.37915000    1.37360300    0.00000000<br>
 F                  0.00000000    2.74720600    0.00000000<br> F                  2.37915000    1.37360300    0.00000000<br> F                 -2.37915000   -1.37360300    0.00000000<br> end}<br> {rhf;wf,90,1,0}<br> {ccsd<br>
 eom,1.2;}<br> eopt=energy(2);<br> optg,variable=eopt;<br> frequencies;<br> exit<br><br><br><div><span style="color:rgb(255,0,0)"><u>Error in log file</u></span><br>?ILLEGAL SYMMETRY ON EOM CARD: 2<br><span style="color:rgb(255,0,0)"><u>End of out file</u></span><br>
 PROGRAM * HESSIAN<br><br> Computing numerical hessian using default procedure for command CCSD<br><br> Symmetry elements for unique displacements: X  Y  Z<br><br> Using no symmetry in wavefunction calculations<br><br> Running default procedure: RHF-SCF000  CCSD<br>
<br><br> Numerically approximating hessian using central energy differences<br><br> Task list generated. Total number of displacements:    188<br><br><br> ERROR EXIT<br> CURRENT STACK:      CIINP  MAIN<br><br><br> **********************************************************************************************************************************<br>
 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES<br>              1      21     1496.21       500      610      700      701      900      950      970     1001      129      960<br>                                          VAR    BASINP    GEOM     GEOM    SYMINP    ZMAT    AOBASIS   BASIS     P2S    ABASIS<br>
                                         1100     1400     1410     1200     1210     1080     1600     1650     1300     1700<br>                                           S        T        V       H0       H01     AOSYM     SMH    MOLCAS    ERIS     OPER<br>
                                         2100<br>                                          RHF<br><br>              2       7        1.41       700     1000     2100     5600     5500      701     1001<br>                                         GEOM     BASIS     RHF     GINFO    HINFO    GEOM     BASIS<br>
<br> PROGRAMS   *        TOTAL    FEHLER      OPTG      CCSD       RHF       INT<br> CPU TIMES  *     58606.77      0.02  57514.70    841.00      9.08     36.29<br> REAL TIME  *     66029.72 SEC<br> DISK USED  *         5.73 GB<br>
 **********************************************************************************************************************************<br><br></div><div>Could you help me to calculate the excited state optimization and frequency calculations using EOM-CCSD method<br>
<br></div><div>Best regards<br>Nagaprasad Reddy<br></div><div>School of Chemistry<br></div><div>University of Hyderabad<br></div><div><br></div></div>