CRYSTAL Supplementary Material from Published Papers
B. Civalleri, P. D'Arco, R. Orlando, V.R. Saunders, R. Dovesi
"Hartree-Fock geometry optimisation of periodic systems with the CRYSTAL code" Chem. Phys. Lett.348 (2001) 131-138
Supplementary materials:
S. Tosoni, F. Pascale, P. Ugliengo, R. Orlando,
V. R. Saunders and R. Dovesi
"Quantum mechanical calculation of the OH vibrational frequency in crystalline solids" Mol. Phys.103 2549-2558
Supplementary materials:
Optimized fractional cell coordinates of the slab edingtonite
[txt]
Optimized fractional cell coordinates of the bulk chabazite
[txt]
F. Pascale, C. Zicovich-Wilson, R. Orlando, R. Dovesi
"The vibrational frequencies of
[Mg3Al2Si3O12]4 pyrope.
An ab initio study with the CRYSTAL code" J. Phys. Chem. B109 (2005) 6146-6152
Supplementary materials:
S. Casassa, M. Calatayud , K. Doll , C. Minot and C. Pisani
"Proton ordered cubic and hexagonal periodic models of ordinary ice" Chem. Phys. Lett.409 (2005) 110-117
F.J. Torres, L. Valenzano, F. Pascale, R. Orlando, C.M. Zicovich-Wilson and R. Dovesi
"The ab-initio Simulation of the IR Spectra of Pyrope, Grossular and Andradite"
A. Erba, S. Casassa, L. Maschio and C. Pisani
"DFT and Local-MP2 periodic study of the structure and
stability of two proton-ordered polymorphs of Ice"
B. Civalleri, R. Orlando, C.M. Zicovich-Wilson, C. Roetti, V.R. Saunders, C. Pisani and R. Dovesi
Comment on ”Accurate Hartree-Fock energy of extended systems using large
Gaussian basis sets” Phys. Rev. B81 (2010) 106101
R. Dovesi, M. De La Pierre, A. M. Ferrari, F. Pascale, L. Maschio, C. M. Zicovich-Wilson
The IR vibrational properties of six members of the garnet family: a quantum mechanical
ab initio study American Mineralogist... (2011) in press