The CASINO forum

Hi Neil,

Saw a pre-print on archive! Reads really nicely! Well done to you all.

Hope all are safe and well.

Philip

Thanks Vladimir! My wavefunction is fine and expects the ECP I used in Molpro but in the CASINO format. I have not managed to do that part yet. I have: 1 The ECP (a very concise file for use with a gaussian code) 2 The basis set It is not yet clear to me how to put this into x_pp.data format. If I j...

Dear All, We've prepared some molecular wave-functions with Molpro using an ECP (we prefer not to use pseudo-potentials). The wave-function was converted using molden2qmc into the gwfn.data form and CASINO reads it. However, it does not cater for the ECP and we do not know how to do this. From the m...

Hi Mike, Basically, I write in support of what Katharina wrote. Finite size effects can be dealt with but systematic errors related to PPs seem to be difficult to limt to 1 kcal/mol unless your slab geometries to be compared show a considerable cancellation of this systematic error. It seems difficu...

Dear Dario, Thanks for the reply! I think the finite-size issue is under control. You have experience of the TM PP in QMC for metal surfaces. Have you gathered evidence to support the conjecture that the PP error in QMC is (much) less than in DFT (PBE) for the Troullier-Martins scheme of PPs? Best, ...

Having used CASINO for while to evaluate reaction barriers for diatomics on metal surfaces, now is the crunch! Our benchmark for H2 dissociation on Cu(111) agrees well with the best mesurements. Should it? We use a Troullier Martins PP that shows a systemtic error around 1kcal/mol in PBE DFT compare...

What I need to know is whether the runs on the Bullx can be compared to those on the previous IBM cluster and whether I should treat the dmc.hist files seperately or as one (to discard initial lines and reblock). I am also rather worried that the ground state is sometimes described by CASINO as INSU...

After a series of runs on the IBM cluster MareNostrum, I transferred the data, including formatted config files, to Cartesius, which is a Bullx cluster. There are a number of associated chages, including from intel fortran to gfortran. Cartesius has nodes with 24 cores but I decided it would be more...

A PD (2-4 years) position in electronic-structure theory of molecule-surface interactions at Leiden University and the University of Clermont-Ferrand: Quantum Monte-Carlo calculations on molecules interacting with metal surfaces. A post-doc (2-4 years) position is available starting April 1st 2014, ...

Dear Mike, There are two wavefunctions, one for a stretched H2 bond (adsorbed on Cu(111)) and the other for H2 in equilibrium geometry 6A from the Cu(111) slab. I am not satisfied with either but find the latter particularly suspicious (compared with the separated H2 and clean surface). I've been tr...