[molpro-user] Freq calculation

[samala nagaprasad reddy]

Thanks for your reply.
   I have checked the log file and the forces information is not written
there.


Thanks once again.

Nag

On Fri, Sep 18, 2015 at 4:30 AM, george <george.iitm at gmail.com> wrote:

> hi
>
> Do the calculation in single input file for both opt+freq. After the opt
> is over in freq state read the orbital from optg calculation. In this way
> its possible to get same energy as optimal energy in sp calculation. Now
> reg. forces i guess it is written in log file in the form xyz coords.
>
> On Thu, Sep 17, 2015 at 5:31 PM, samala nagaprasad reddy <
> snpreddy63 at gmail.com> wrote:
>
>> Hi
>>   I have a couple of questions.
>>
>> 1) I am calculating optimization and frequency calculation of benzene.
>> After optimization when I calculate the single point energy calculation the
>> SP energy is lower than the optimized energy. I am taking the optimized Z
>> matrix to run the SP energy calculation. How it is possible? What I am
>> missing? Here I am giving my input of optimization and output files of both
>> SP and optimization calculations.
>>
>> Optimization input
>>
>>  ***,coupling constants
>>   memory,450,m
>>  cc2    =    1.394207,
>>  ccc3   =    120.000,
>>  dih4   =      0.000,
>>  hc7    =    1.082115,
>>  dih7   =    180.000
>>   basis,avtz
>>   geomtype = zmat
>>   geometry = {angstrom,
>>  c;
>>  c,   1, cc2;
>>  c,   2, cc2,        1, ccc3;
>>  c,   3, cc2,        2, ccc3,          1, dih4;
>>  c,   4, cc2,        3, ccc3,          2, dih4;
>>  c,   5, cc2,        4, ccc3,          3, dih4;
>>  h,   2, hc7,        3, ccc3,          4, dih7;
>>  h,   3, hc7,        2, ccc3,          1, dih7;
>>  h,   4, hc7,        3, ccc3,          2, dih7;
>>  h,   5, hc7,        4, ccc3,         3, dih7;
>>  h,   6, hc7,        5, ccc3,         4, dih7;
>>  h,   1, hc7,        2, ccc3,         3, dih7;
>>  }
>>  {hf,ENERGY=1.0E-10,orbital=1.0E-8;}
>>  {df-hf,ENERGY=1.0E-10,orbital=1.0E-8;}
>>  {df-mp2,ENERGY=1.0E-10,orbital=1.0E-8;}
>>  optg;
>>  frequencies;
>>
>> SP energy input
>>
>> ! Cite this work as:
>>  ***,coupling constants
>>  memory,450,m
>> cc2    =    1.394247,
>> cc3    =    1.394247,
>> ccc3   =    120.000,
>> cc4    =    1.394247,
>> ccc4   =    120.000,
>> dih4   =      0.000,
>> cc5    =    1.394247,
>> ccc5   =    120.000,
>> dih5   =      0.000,
>> cc6    =    1.394247,
>> ccc6   =    120.000,
>> dih6   =      0.000,
>> hc7    =    1.082198,
>> hcc7   =    120.000,
>> dih7   =    180.000,
>> hc8    =    1.082198,
>> hcc8   =    120.000,
>> dih8   =    180.000,
>> hc9    =    1.082198,
>> hcc9   =    120.000,
>> dih9   =    180.000,
>> hc10   =    1.082198,
>> hcc10  =    120.000,
>> dih10  =    180.000,
>> hc11   =    1.082198,
>> hcc11  =    120.000,
>> dih11  =    180.000,
>> hc12   =    1.082198,
>> hcc12  =    120.000,
>> dih12  =    180.000
>> basis,avtz
>> !gprint,orbitals,civectors
>>  geomtype = zmat
>>  geometry = {angstrom,
>> c;
>> c,   1, cc2;
>> c,   2, cc3,        1, ccc3;
>> c,   3, cc4,        2, ccc4,          1, dih4;
>> c,   4, cc5,        3, ccc5,          2, dih5;
>> c,   5, cc6,        4, ccc6,          3, dih6;
>> h,   3, hc7,        2, hcc7,          1, dih7;
>> h,   4, hc8,        3, hcc8,          2, dih8;
>> h,   5, hc9,        4, hcc9,          3, dih9;
>> h,   6, hc10,       5, hcc10,         4, dih10;
>> h,   1, hc11,       2, hcc11,         3, dih11;
>> h,   2, hc12,       3, hcc12,         4, dih12;
>> }
>> {hf,ENERGY=1.0E-10,orbital=1.0E-8;}
>> {df-hf,ENERGY=1.0E-10,orbital=1.0E-8;}
>> {df-mp2,ENERGY=1.0E-10,orbital=1.0E-8;}
>>
>>
>> 2) In the frequency (numerical) calculation, it distort the molecule to
>> get Hessian. I want the forces at each displacement. When I check the
>> output files, it is not wring the information. How can I get the
>> information?
>>
>> I look forward to hear from you
>>
>> Thank you
>>
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>
>
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