The CASINO forum

Hello all


I looked through the code and noticed that in the file gauss_mol.f90 and in procedures gm2_screened, gm3_screened there was an old version of the pgra(27) and t14 local variables, while in the other three places it is commented and replaced with the correct one.

Best Vladimir

Hello CASINO developers Is it possible instead of performing VMC energy calculation with predetermined number of steps (vmc_nstep) to perform calculations to achieve the desired energy accuracy (vmc_stderr) within a 99.7% confidence interval. Or doing predetermined number of steps if it comes first?...

Hello Alan

which envmc returns

<CASINO INSTALL DIR>/bin_qmc/envmc

try

source "~/.bashrc.casino"

to update your PATH env. variable

Best Vladimir

Hello Pablo.

Oh magic! How did you know?

now I can compare the speed of the calculation, thanks.

Vladimir.

Hello CASINO developers I've tried to use fractional power basis in the form r/(r+a) power in the Rank: [ 2, 0 ] term and in the Rank: [ 2, 1 ] for e-e distance only. I successfully optimized JASTROW coefficients by EMIN, but when I try to restart calculation with optimized coefficients I've got unp...

Thanks for sending the graph. I think I'll stick to plane waves and pseudopotentials... Best wishes, Neil. Hello Neil I want to make one very important comment for that fitting E = (a+b.tau+c.tau^2)/(1+D.tau) Where: a is E at (tau->0) b is slope at (tau->0) c / d is slope at (tau->inf) I interpolat...

In these cases, instead of fitting a+b.tau^(1/2)+c.tau... to the DMC energy, it might be better to fit (a+b.tau+c.tau^2)/(1+D.tau) to the energy against time step tau. This describes a crossover between two different linear bias regimes. Best wishes, Neil. woohoo excellent! be2.png but this is very...

Hi Pablo Is it possible to оptimize determinant coeffs using mdet.casl or cmdet.casl files or only with MDET block in correlation.data? with opt_detcoeff : T option I've got warning OPT_DET_COEFF=T, but not MDET or EXMOL block found in correlation.data if using mdet.casl or cmdet.casl. Best Vladimir

I have done some calculation with Casino using the multiconfigurational trial wavefunction extrated from GAMESS according to your tutorial. I was able to successfully calculate the energy of C2 in the singlet state. However, for the triplet case the CASINO does not run. Can you help me with this? H...

Hello Cyrus I did not immediately notice that in your article the slater bases was used. I tried to use a similar basis from ANO family. In the ORCA program there is a set of such bases - ano-pVDZ, ano-pVTZ, ano-pVQZ, https://pubs.acs.org/doi/abs/10.1021/ct100396y for details. n.png It can be seen t...