Re: molden2qmc
Posted: Fri May 01, 2015 8:50 am
Hello, Katharina.
Your additional normalization factor (1/2, 3, 3, 3, 6) for the d-orbitals (l = 2) is realy magic. Thank you very much.
I think that the base normalisation factors for d,f,g MO orbital coefficients is product of m-dependent and m-independent
parts of normalisation constant, described in CASINO/examples/generic/gauss_dfg/README and additional magic normalization factor
only for d-orbitals. So I implement this in next version of the molden2qmc.py script.
Running short VMC task (100000 steps, CUSP CORRECTION ON) of the cubane molecule in basis dev2-QZVPP (up to g-orbitals) gave me:
ORCA FINAL SINGLE POINT ENERGY -307.503178932584
CASINO FINAL RESULT:
VMC energy (au) Standard error Correction for serial correlation
-307.508472714134 +/- 0.025454247944 No correction
-307.508472714134 +/- 0.049885753559 Correlation time method
-307.508472714132 +/- 0.052484947238 On-the-fly reblocking method
Sample variance of E_L (au^2/sim.cell) : 64.649711719656 +- 2.412110270919
Vladimir.
Your additional normalization factor (1/2, 3, 3, 3, 6) for the d-orbitals (l = 2) is realy magic. Thank you very much.
I think that the base normalisation factors for d,f,g MO orbital coefficients is product of m-dependent and m-independent
parts of normalisation constant, described in CASINO/examples/generic/gauss_dfg/README and additional magic normalization factor
only for d-orbitals. So I implement this in next version of the molden2qmc.py script.
Running short VMC task (100000 steps, CUSP CORRECTION ON) of the cubane molecule in basis dev2-QZVPP (up to g-orbitals) gave me:
ORCA FINAL SINGLE POINT ENERGY -307.503178932584
CASINO FINAL RESULT:
VMC energy (au) Standard error Correction for serial correlation
-307.508472714134 +/- 0.025454247944 No correction
-307.508472714134 +/- 0.049885753559 Correlation time method
-307.508472714132 +/- 0.052484947238 On-the-fly reblocking method
Sample variance of E_L (au^2/sim.cell) : 64.649711719656 +- 2.412110270919
Vladimir.