Search found 138 matches

Thu Apr 30, 2015 2:06 am
Forum: The CASINO program
Topic: molden2qmc
Replies: 41
Views: 79074

Re: molden2qmc

Is your problem the conversion from cartesian to spherical solid harmonics or is it the normalization i.e. is your molden file in a 5d7f format or in 6d10f? Could you please specify your question better! Your initial question was: where do the factors come from. If you read my answer above, you wil...
Wed Apr 29, 2015 4:15 pm
Forum: The CASINO program
Topic: molden2qmc
Replies: 41
Views: 79074

Re: molden2qmc

Sorry.... I found some usefull definition in CASINO/examples/generic/gauss_dfg/README d functions ----------- l,m Orange book (and CASINO) 2,0 0.5 * (3z^2 - r^2) 2,1 3xz 2,-1 3yz 2,2 3(x^2-y^2) 2,-2 6xy f functions ----------- l,m Orange book (and CASINO) 3,0 z^3 - 3/2 * (x^2z + y^2z) 3,1 6 * xz^2 -...
Wed Apr 29, 2015 1:45 pm
Forum: The CASINO program
Topic: molden2qmc
Replies: 41
Views: 79074

molden2qmc

Dear all The last few days I have been refactoring script molden2qmc.py, trying to understand the algorithm of conversion. Normalization algorithm of MO-coefficients, and Cartesian->Spherical transformation remains unclear to me. Because the script is written in python, I did not break the tradition...
Wed Apr 22, 2015 5:29 pm
Forum: The CASINO program
Topic: Calculation of forces in QMC
Replies: 14
Views: 13449

Calculation of forces in QMC

I found an interesting article of Sandro Sorella and Luca Capriotti http://www.luca-capriotti.net/pdfs/Physics/JCP_133_234111.pdf on the calculation of an arbitrarily large number of energy derivatives in QMC by using adjoint algorithmic differentiation. Whether implemented this algorithm in CASINO?...
Sun Apr 19, 2015 6:51 am
Forum: The CASINO program
Topic: Cubane (C8H8) VMC
Replies: 7
Views: 7400

Re: Cubane (C8H8) VMC

Thanks for the help , Mike. Now all became clear. As I am doing QMC calculations only a few weeks, I wanted to make sure that the QMC programs work, as I guess. I assumed that the cusp condition should not change the energy, it turned out that this is not true. I want to add a few additional comment...
Fri Apr 17, 2015 4:21 am
Forum: The CASINO program
Topic: Cubane (C8H8) VMC
Replies: 7
Views: 7400

Re: Cubane (C8H8) VMC

If you can help us and Mike D. with this we would be very grateful. Maintaining interfaces with large numbers of external codes that we know very little about is one of the biggest pains about being a QMC developer, as I'm sure you can appreciate. If the interface is well defined it usually does no...
Fri Apr 17, 2015 2:08 am
Forum: The CASINO program
Topic: Cubane (C8H8) VMC
Replies: 7
Views: 7400

Re: Cubane (C8H8) VMC

So - try again with a smaller basis set containing only s , p , d functions and it will probably pass your tests. See the files in examples/generic/gauss_dfg in the CASINO distribution for further discussion - in particular the files README and RESULTS. Dear Mike, def2-SVP have no f-function in a '...
Thu Apr 16, 2015 1:21 pm
Forum: The CASINO program
Topic: Cubane (C8H8) VMC
Replies: 7
Views: 7400

Cubane (C8H8) VMC

Hello Mike. I am a professional programmer, but in the last few years as a hobby I have been doing quantum-chemical calculations. Until recently, in my calculations, I used only the classical quantum-mechanical methods, such as HF, MP2, CI, CC, DFT and their multireference implementation. However, t...