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Water dimer


PBE Gaussian 03, PBEPBEultrafine/aug-cc-pVTZ
Water dimer
XC: PBE
Source: NIST Computational Chemistry Comparison and Benchmark DataBase (CCCBDB)
# geometry from http://cccbdb.nist.gov # H4O2 PBEPBEultrafine/aug-cc-pVTZ # point group Cs # #distance O2 O3 2.8955 #distance H1 O2 0.9807 #distance H4 O2 0.9692 # #distance H5 O3 0.9711 #distance H6 O3 0.9711 # #angle H1 O2 H4 104.563 #angle H1 O3 H6 107.343 #angle H1 O3 H5 107.343 #angle O2 H1 O3 170.894 #angle H5 O3 H6 104.600

PBE Plane-wave, pseudopotential (Qbox 1.50.0)
Water dimer, Ecut=120 Ry.
O Pseudopotential: Norm-conserving HSCV http://fpmd.ucdavis.edu/potentials/O/O_HSCV_PBE-1.0.xml
H Pseudopotential: Norm-conserving HSCV http://fpmd.ucdavis.edu/potentials/H/H_HSCV_PBE-1.0.xml
XC: PBE
Lattice parameter (fixed): a = 50.0 (Bohr) = 26.45885 Å
Input file: h4o2_pbe.i
Output file: h4o2_pbe.r
[qbox] distance O2 O3 distance O2-O3: 5.459 (a.u.) / 2.889 (Ang) [qbox] distance H1 O2 distance H1-O2: 1.856 (a.u.) / 0.982 (Ang) [qbox] distance H4 O2 distance H4-O2: 1.834 (a.u.) / 0.971 (Ang) [qbox] [qbox] distance H5 O3 distance H5-O3: 1.838 (a.u.) / 0.972 (Ang) [qbox] distance H6 O3 distance H6-O3: 1.838 (a.u.) / 0.972 (Ang) [qbox] [qbox] angle H1 O2 H4 angle H1-O2-H4: 104.680 (deg) [qbox] angle H1 O3 H6 angle H1-O3-H6: 108.198 (deg) [qbox] angle H1 O3 H5 angle H1-O3-H5: 108.198 (deg) [qbox] angle O2 H1 O3 angle O2-H1-O3: 171.396 (deg) [qbox] angle H5 O3 H6 angle H5-O3-H6: 104.767 (deg) # # # comparison with geometry from http://cccbdb.nist.gov # # PBEPBEultrafine/aug-cc-pVTZ # # point group Cs # # # #distance O2 O3 2.8955 # #distance H1 O2 0.9807 # #distance H4 O2 0.9692 # # # #distance H5 O3 0.9711 # #distance H6 O3 0.9711 # # # #angle H1 O2 H4 104.563 # #angle H1 O3 H6 107.343 # #angle H1 O3 H5 107.343 # #angle O2 H1 O3 170.894 # #angle H5 O3 H6 104.600

PBE0 Plane-wave, pseudopotential (Qbox 1.60.8)
Water dimer, Ecut=120 Ry.
O Pseudopotential: Norm-conserving HSCV http://fpmd.ucdavis.edu/potentials/O/O_HSCV_PBE-1.0.xml
H Pseudopotential: Norm-conserving HSCV http://fpmd.ucdavis.edu/potentials/H/H_HSCV_PBE-1.0.xml
XC: PBE0
Lattice parameter (fixed): a = 50.0 (Bohr) = 26.45885 Å
Input file: h4o2_pbe0.i
Output file: h4o2_pbe0.r
[qbox] distance O2 O3 distance O2-O3: 5.446 (a.u.) / 2.882 (Ang) [qbox] distance H1 O2 distance H1-O2: 1.832 (a.u.) / 0.970 (Ang) [qbox] distance H4 O2 distance H4-O2: 1.813 (a.u.) / 0.960 (Ang) [qbox] [qbox] distance H5 O3 distance H5-O3: 1.817 (a.u.) / 0.961 (Ang) [qbox] distance H6 O3 distance H6-O3: 1.817 (a.u.) / 0.961 (Ang) [qbox] [qbox] angle H1 O2 H4 angle H1-O2-H4: 105.170 (deg) [qbox] angle H1 O3 H6 angle H1-O3-H6: 109.114 (deg) [qbox] angle H1 O3 H5 angle H1-O3-H5: 109.124 (deg) [qbox] angle O2 H1 O3 angle O2-H1-O3: 171.300 (deg) [qbox] angle H5 O3 H6 angle H5-O3-H6: 105.236 (deg) # # # comparison with geometry from http://cccbdb.nist.gov # # PBE1PBE/aug-cc-pVTZ # # point group Cs # # # #distance O2 O3 2.8867 # #distance H1 O2 0.9676 # #distance H4 O2 0.9578 # # # #distance H5 O3 0.9596 # #distance H6 O3 0.9596 # # # #angle H1 O2 H4 105.180 # #angle H1 O3 H6 109.607 # #angle H1 O3 H5 109.607 # #angle O2 H1 O3 171.858 # #angle H5 O3 H6 105.274