[molpro-user] regarding EOM-CCSD calculation

[Tatiana Korona]

Hi,

You found a very rare situation, which occurs when for a high-symmetry 
system the first-calculated EOM vector is shorter than the next ones
(this usually occurs, if the 1st symmetry is not required). This bug has 
been corrected somewhen between the versions 2002.6 and 2006.1. I attach a 
patch for the 2002.6 version.

BTW. You don't need 450Mw for this job. 30Mw is more than enough.

Best wishes,

Tatiana

On Wed, 1 Apr 2009, TANMOY MONDAL wrote:

> Hi,
>
> Thank you very much for your kind reply.
>
> Following is my input:
>
> ***,p-difluorobenzene
> print,orbital;
> memory,450,m
> basis{f=aug-cc-pvdz,c=aug-cc-pvdz,h=cc-pvdz}
> geomtyp = xyz
> geometry = {12,
> excitation energy calculation
>  c         0.000000       0.000000       1.372742
>  c         0.000000       1.225867       0.697572
>  c         0.000000       1.225867      -0.697572
>  c         0.000000       0.000000      -1.372742
>  c         0.000000      -1.225867      -0.697572
>  c         0.000000      -1.225867       0.697572
>  h         0.000000      -2.138725      -1.255757
>  h         0.000000      -2.138725       1.255757
>  f         0.000000       0.000000      -2.715820
>  h         0.000000       2.138725      -1.255757
>  h         0.000000       2.138725       1.255757
>  f         0.000000       0.000000       2.715820
> end}
> rhf,wf,58,1,0
> ccsd
> eom,1.3,1.5,1.6,1.2,1.8
>
>
>
> Molpro Version : 2002.6
>
> **********************************************************************************************************************************
>
> Installed patches:
>
>
> absoft_opt1 absoft_quad acml altix_reshape amd64_ifc_i8_blas4a ampr
>                    blas_mkl_ia32 bug594 cardiff_doc cardiff_driver
> cidps_orthp ciexit
>                    cioccsym citation compress config_pathscale
> configure_xeon corlsi
>                    darwin_conf defbas_update dft_orbital_hi displace4
> doc_module1 doc_module2
>                    dplace enest_dummy erel_variables fix_kraft1
> fujitsu_conf fujitsu-ssl2
>                    ga_conflict2 hpux1131 ia64_efc81 ia64root_check
> ia64_static ifc_bug
>                    lapack_init lapi_configure largefiles lsint
> merge_orbdom mkl60
>                    mkl61 modelopt molden_orbital_normalization mpp_string
> mpputil mxm_fujitsu
>                    mxmsu natorb nec_parse opteron2 opteron6 opteron_conf
>                    opteron_parse2 orbdom_format parse_i686_i4_compat
> parse_ia64 parse_x86_64_i4 patcher_printf
>                    pathf90 pbs_nodelist pname_intsize posinp project_dav
> prop_qm
>                    pseudo_libmol2 readop_multipole_nps riblcc_inout
> rpm_key scfocc scfocc2
>                    sse2 sun_forte8 sx_updates uncompress
> updui_trap_overflow wrapper_makefile
>
>  **********************************************************************************************************************************
>
> With regards,
>
> Tanmoy Mondal
>
>> Hi,
>>
>> Could you please provide more details: molpro version, patch level, your
>> input etc.
>>
>> Best wishes,
>>
>> Tatiana
>>
>> On Tue, 31 Mar 2009, TANMOY MONDAL wrote:
>>
>>>
>>> Dear Molpro-users,
>>>
>>> I am trying to do excited state calculation using EOM-CCSD method.
>>>
>>> My system has D2h point group and i am trying to get the vertical
>>> excitation energy for state 1.3 (b2u). But it is showing the following
>>> error.
>>>
>>> " EOM-CCSD FOR  1 EXCITED STATES OF SYMMETRY 3    STATES:     1
>>>
>>>
>>> Iter. Vector     |HC-EC|         E_new-E_old   Excitation energy
>>> Total
>>> energy
>>>
>>>
>>> Record   6064.8 too small: 1189692 1307484
>>> ? Error
>>> ? Record too small (kcp)
>>> ? The problem occurs in cckext
>>>
>>> ERROR EXIT
>>> CURRENT STACK:      MAIN "
>>>
>>> I don't know what that error means and how to solve the problem.
>>>
>>> Interestingly for other states, say, 1.2, 1.4 there is no problem at
>>> all.
>>>
>>> Can anybody please help me to overcome this problem?
>>>
>>> Thank you in advance !
>>>
>>> Tanmoy Mondal
>>> School of Chemistry
>>> University of Hyderabad.
>>>
>>> _______________________________________________
>>> Molpro-user mailing list
>>> Molpro-user at molpro.net
>>> http://www.molpro.net/mailman/listinfo/molpro-user
>>>
>>
>> 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
>>
>>
>> `The man who makes no mistakes does not usually make anything.'
>>                                         Edward John Phelps (1822-1900)
>>
>

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


`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)
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