[molpro-user] Freq calculation
george
george.iitm at gmail.com
Fri Sep 18 09:30:34 BST 2015
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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