** Initializing SAPT5-s potential ** G. C. Groenenboom, E. M. Mas, R. Bukowski, K. Szalewicz, ** P. E. S. Wormer, and A. van der Avoird, Phys. Rev. Lett. (2000) Site-site potential parameters (in atomic units) Geometry ======== Number of sites: 8 i x(i) y(i) z(i) 1 0.000000000000000E+00 0.000000000000000E+00 0.124631924913843E+00 2 -0.145365196228170E+01 0.000000000000000E+00 -0.997055399310745E+00 3 0.145365196228170E+01 0.000000000000000E+00 -0.997055399310745E+00 4 0.000000000000000E+00 -0.200000000000000E+00 0.250000000000000E+00 5 0.000000000000000E+00 0.200000000000000E+00 0.250000000000000E+00 6 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 7 0.000000000000000E+00 -0.206721300000000E+00 -0.247160511000000E+00 8 0.000000000000000E+00 0.206721300000000E+00 -0.247160511000000E+00 Coulomb part ============ Number of sites with charges: nq = 5 Different types of sites with charges: mq = 3 Charges: site type charge 1 1 0.258504607653328E+00 2 2 0.564050362569284E+00 3 2 0.564050362569284E+00 7 3 -0.693302666395948E+00 8 3 -0.693302666395948E+00 Damping parameters: type_a type_b ind betaq(ind) 1 1 1 0.280563638808087E+01 2 1 2 0.742248461274360E+00 2 2 3 0.729084651426807E+00 3 1 4 0.258374949650318E+01 3 2 5 0.767628932674392E+00 3 3 6 0.859807043555724E+00 Repulsion ========= Number of sites with repulsion: nr = 6 Different types of sites with repulsion: mr = 4 site type 1 1 2 2 3 2 6 3 4 4 5 4 arep: type_a type_b ind (arep(ind,k),k=1,mrorder) 1 1 1 0.365543514530439E+04 0.820850475030592E+05 -0.592826152862373E+05 0.118206941172064E+05 2 1 2 0.292253494517246E+01 0.855774298667788E+02 -0.401331709822247E+02 0.125329905345120E+02 2 2 3 0.247722623445826E+01 -0.437306572716848E+00 -0.144587288134380E-01 0.247445514036734E-01 3 1 4 0.112762856477173E+01 -0.452328387702156E+05 0.316248255932018E+05 -0.633480697473247E+04 3 2 5 0.233407200758912E+00 -0.272275569956435E+02 0.997473027330035E+01 -0.395110362890059E+01 3 3 6 0.639008714318945E-01 0.236039352242531E+05 -0.164920442743205E+05 0.335689933037195E+04 4 1 7 0.117243396805351E+03 -0.214508468913485E+05 0.150640023210997E+05 -0.295493644827501E+04 4 2 8 0.277500944347604E+02 -0.486686632797229E+02 0.204054585208813E+02 -0.478395162710553E+01 4 3 9 0.116810369822522E+01 0.108635059303511E+05 -0.765344335216435E+04 0.153237444052700E+04 4 4 10 0.415973558255605E+00 0.524790502737463E+04 -0.372255875947641E+04 0.727775073107840E+03 Damping parameters: type_a type_b ind betar(ind) 1 1 1 0.209836416658533E+01 2 1 2 0.175340227166974E+01 2 2 3 0.127758843879993E+01 3 1 4 0.210440700929135E+01 3 2 5 0.167884938485465E+01 3 3 6 0.210990915474262E+01 4 1 7 0.209734744874633E+01 4 2 8 0.181069497969163E+01 4 3 9 0.209981064269221E+01 4 4 10 0.209613595929952E+01 Long range ========== Number of sites with long range: nl = 3 Different types of sites with long range: ml = 2 site type 1 1 2 2 3 2 k n 1 6 2 8 3 10 Long range coefficients: type_a type_b ind (cn(ind,k),k=1,nc) 1 1 1 -0.304037134081671E+02 0.100633356240096E+05 -0.427763932007966E+06 2 1 2 0.297992874656525E+02 -0.331720040988996E+04 0.134759066834402E+06 2 2 3 -0.304683959568109E+01 0.277090389567297E+03 -0.397471075291180E+04 Damping parameters: type_a type_b ind (betan(ind,k),k=1,nc) 1 1 1 0.678267672880051E+00 0.112013525864798E+01 0.330237303629215E+01 2 1 2 0.495927854485734E+01 0.548218982758934E+00 0.160921395406467E+01 2 2 3 0.308468171771657E+01 0.261975445576538E+01 0.187530759731593E+01 Number of points = 7 alpha1(rad) beta_1 gamma_1 alpha_2 beta_2 gamma_2 R (bohr) V (hartree) 0.10641E-07 0.20896E+01 -0.11937E-07 0.31416E+01 0.22689E+01 0.15708E+01 0.55871E+01 -0.77450793E-02 0.00000E+00 0.20944E+01 0.00000E+00 0.31416E+01 0.22689E+01 0.15708E+01 0.55870E+01 -0.77442151E-02 0.00000E+00 0.15155E+01 0.15708E+01 0.31416E+01 0.16294E+01 0.31416E+01 0.45073E+01 0.36034855E-02 0.00000E+00 0.15212E+01 0.15708E+01 0.31416E+01 0.14298E+01 0.31416E+01 0.49825E+01 -0.50408011E-02 0.00000E+00 0.15262E+01 0.15708E+01 0.31416E+01 0.13227E+01 0.31416E+01 0.54695E+01 -0.71618902E-02 0.00000E+00 0.15301E+01 0.15708E+01 0.31416E+01 0.12802E+01 0.31416E+01 0.59644E+01 -0.66048585E-02 0.00000E+00 0.15360E+01 0.15708E+01 0.31416E+01 0.12662E+01 0.00000E+00 0.69627E+01 -0.40709821E-02 ** Initializing SAPT5-st (tuned) potential ** G. C. Groenenboom, E. M. Mas, R. Bukowski, K. Szalewicz, ** P. E. S. Wormer, and A. van der Avoird, Phys. Rev. Lett. (2000) Site-site potential parameters (in atomic units) Geometry ======== Number of sites: 8 i x(i) y(i) z(i) 1 0.000000000000000E+00 0.000000000000000E+00 0.124631924913843E+00 2 -0.145365196228170E+01 0.000000000000000E+00 -0.997055399310745E+00 3 0.145365196228170E+01 0.000000000000000E+00 -0.997055399310745E+00 4 0.000000000000000E+00 -0.200000000000000E+00 0.250000000000000E+00 5 0.000000000000000E+00 0.200000000000000E+00 0.250000000000000E+00 6 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 7 0.000000000000000E+00 -0.206721300000000E+00 -0.247160511000000E+00 8 0.000000000000000E+00 0.206721300000000E+00 -0.247160511000000E+00 Coulomb part ============ Number of sites with charges: nq = 5 Different types of sites with charges: mq = 3 Charges: site type charge 1 1 0.258504607653328E+00 2 2 0.564050362569284E+00 3 2 0.564050362569284E+00 7 3 -0.693302666395948E+00 8 3 -0.693302666395948E+00 Damping parameters: type_a type_b ind betaq(ind) 1 1 1 0.280563638808087E+01 2 1 2 0.742248461274360E+00 2 2 3 0.729084651426807E+00 3 1 4 0.258374949650318E+01 3 2 5 0.767628932674392E+00 3 3 6 0.859807043555724E+00 Repulsion ========= Number of sites with repulsion: nr = 6 Different types of sites with repulsion: mr = 4 site type 1 1 2 2 3 2 6 3 4 4 5 4 arep: type_a type_b ind (arep(ind,k),k=1,mrorder) 1 1 1 0.755054846460641E+05 -0.680265374347695E+04 -0.228254086430497E+05 0.628794206822827E+04 2 1 2 0.370200406068971E+02 0.382188946352629E+02 -0.172149050751032E+02 0.848758814087484E+01 2 2 3 0.250252670757583E+01 -0.481525185333075E+00 0.168899209201650E-01 0.191478883958521E-01 3 1 4 0.338365572100288E+05 -0.592991665987987E+05 0.299956815647588E+05 -0.516836618414586E+04 3 2 5 -0.142559094222393E+02 -0.785859495641435E+01 0.843971807926546E+00 -0.240753543289170E+01 3 3 6 -0.535220118770566E+05 0.618289625579435E+05 -0.246749807386636E+05 0.365912053853889E+04 4 1 7 -0.472375464433483E+05 0.257812443678706E+05 -0.127362407770172E+04 -0.857836699463166E+03 4 2 8 0.174462227668114E+02 -0.339908163318852E+02 0.131767800215927E+02 -0.346920665841669E+01 4 3 9 0.821957567850790E+04 0.337889966761223E+03 -0.323229647633619E+04 0.847826348165510E+03 4 4 10 0.171496935689162E+05 -0.112316435973984E+05 0.175044363470906E+04 0.633057163365013E+02 Damping parameters: type_a type_b ind betar(ind) 1 1 1 0.209836416658533E+01 2 1 2 0.175340227166974E+01 2 2 3 0.127758843879993E+01 3 1 4 0.210440700929135E+01 3 2 5 0.167884938485465E+01 3 3 6 0.210990915474262E+01 4 1 7 0.209734744874633E+01 4 2 8 0.181069497969163E+01 4 3 9 0.209981064269221E+01 4 4 10 0.209613595929952E+01 Long range ========== Number of sites with long range: nl = 3 Different types of sites with long range: ml = 2 site type 1 1 2 2 3 2 k n 1 6 2 8 3 10 Long range coefficients: type_a type_b ind (cn(ind,k),k=1,nc) 1 1 1 -0.304037134081671E+02 0.100633356240096E+05 -0.427763932007966E+06 2 1 2 0.297992874656525E+02 -0.331720040988996E+04 0.134759066834402E+06 2 2 3 -0.304683959568109E+01 0.277090389567297E+03 -0.397471075291180E+04 Damping parameters: type_a type_b ind (betan(ind,k),k=1,nc) 1 1 1 0.678267672880051E+00 0.112013525864798E+01 0.330237303629215E+01 2 1 2 0.495927854485734E+01 0.548218982758934E+00 0.160921395406467E+01 2 2 3 0.308468171771657E+01 0.261975445576538E+01 0.187530759731593E+01 Number of points = 7 alpha1(rad) beta_1 gamma_1 alpha_2 beta_2 gamma_2 R (bohr) V (hartree) 0.10641E-07 0.20896E+01 -0.11937E-07 0.31416E+01 0.22689E+01 0.15708E+01 0.55871E+01 -0.79810836E-02 0.00000E+00 0.20944E+01 0.00000E+00 0.31416E+01 0.22689E+01 0.15708E+01 0.55870E+01 -0.79824590E-02 0.00000E+00 0.15155E+01 0.15708E+01 0.31416E+01 0.16294E+01 0.31416E+01 0.45073E+01 0.34210722E-02 0.00000E+00 0.15212E+01 0.15708E+01 0.31416E+01 0.14298E+01 0.31416E+01 0.49825E+01 -0.53981230E-02 0.00000E+00 0.15262E+01 0.15708E+01 0.31416E+01 0.13227E+01 0.31416E+01 0.54695E+01 -0.74729781E-02 0.00000E+00 0.15301E+01 0.15708E+01 0.31416E+01 0.12802E+01 0.31416E+01 0.59644E+01 -0.67526169E-02 0.00000E+00 0.15360E+01 0.15708E+01 0.31416E+01 0.12662E+01 0.00000E+00 0.69627E+01 -0.40093181E-02 ** Initializing SAPT5-s potential ** G. C. Groenenboom, E. M. Mas, R. Bukowski, K. Szalewicz, ** P. E. S. Wormer, and A. van der Avoird, Phys. Rev. Lett. (2000) SS_DSHIFT, D2O-D2O, shifting by 1.0011582237848D-01 Site-site potential parameters (in atomic units) Geometry ======== Number of sites: 8 i x(i) y(i) z(i) 1 0.000000000000000E+00 0.000000000000000E+00 0.224747747292327E+00 2 -0.145365196228170E+01 0.000000000000000E+00 -0.896939576932261E+00 3 0.145365196228170E+01 0.000000000000000E+00 -0.896939576932261E+00 4 0.000000000000000E+00 -0.200000000000000E+00 0.350115822378484E+00 5 0.000000000000000E+00 0.200000000000000E+00 0.350115822378484E+00 6 0.000000000000000E+00 0.000000000000000E+00 0.100115822378484E+00 7 0.000000000000000E+00 -0.206721300000000E+00 -0.147044688621516E+00 8 0.000000000000000E+00 0.206721300000000E+00 -0.147044688621516E+00 Coulomb part ============ Number of sites with charges: nq = 5 Different types of sites with charges: mq = 3 Repulsion ========= Number of sites with repulsion: nr = 6 Different types of sites with repulsion: mr = 4 Long range ========== Number of sites with long range: nl = 3 Different types of sites with long range: ml = 2 Number of points = 7 alpha1(rad) beta_1 gamma_1 alpha_2 beta_2 gamma_2 R (bohr) V (hartree) 0.10641E-07 0.20896E+01 -0.11937E-07 0.31416E+01 0.22689E+01 0.15708E+01 0.55871E+01 -0.77227845E-02 0.00000E+00 0.20944E+01 0.00000E+00 0.31416E+01 0.22689E+01 0.15708E+01 0.55870E+01 -0.77181801E-02 0.00000E+00 0.15155E+01 0.15708E+01 0.31416E+01 0.16294E+01 0.31416E+01 0.45073E+01 0.34484282E-02 0.00000E+00 0.15212E+01 0.15708E+01 0.31416E+01 0.14298E+01 0.31416E+01 0.49825E+01 -0.51604080E-02 0.00000E+00 0.15262E+01 0.15708E+01 0.31416E+01 0.13227E+01 0.31416E+01 0.54695E+01 -0.70886112E-02 0.00000E+00 0.15301E+01 0.15708E+01 0.31416E+01 0.12802E+01 0.31416E+01 0.59644E+01 -0.64625408E-02 0.00000E+00 0.15360E+01 0.15708E+01 0.31416E+01 0.12662E+01 0.00000E+00 0.69627E+01 -0.39609233E-02 ** Initializing SAPT5-st (tuned) potential ** G. C. Groenenboom, E. M. Mas, R. Bukowski, K. Szalewicz, ** P. E. S. Wormer, and A. van der Avoird, Phys. Rev. Lett. (2000) SS_DSHIFT, D2O-D2O, shifting by 1.0011582237848D-01 Site-site potential parameters (in atomic units) Geometry ======== Number of sites: 8 i x(i) y(i) z(i) 1 0.000000000000000E+00 0.000000000000000E+00 0.224747747292327E+00 2 -0.145365196228170E+01 0.000000000000000E+00 -0.896939576932261E+00 3 0.145365196228170E+01 0.000000000000000E+00 -0.896939576932261E+00 4 0.000000000000000E+00 -0.200000000000000E+00 0.350115822378484E+00 5 0.000000000000000E+00 0.200000000000000E+00 0.350115822378484E+00 6 0.000000000000000E+00 0.000000000000000E+00 0.100115822378484E+00 7 0.000000000000000E+00 -0.206721300000000E+00 -0.147044688621516E+00 8 0.000000000000000E+00 0.206721300000000E+00 -0.147044688621516E+00 Coulomb part ============ Number of sites with charges: nq = 5 Different types of sites with charges: mq = 3 Repulsion ========= Number of sites with repulsion: nr = 6 Different types of sites with repulsion: mr = 4 Long range ========== Number of sites with long range: nl = 3 Different types of sites with long range: ml = 2 Number of points = 7 alpha1(rad) beta_1 gamma_1 alpha_2 beta_2 gamma_2 R (bohr) V (hartree) 0.10641E-07 0.20896E+01 -0.11937E-07 0.31416E+01 0.22689E+01 0.15708E+01 0.55871E+01 -0.79909081E-02 0.00000E+00 0.20944E+01 0.00000E+00 0.31416E+01 0.22689E+01 0.15708E+01 0.55870E+01 -0.79881300E-02 0.00000E+00 0.15155E+01 0.15708E+01 0.31416E+01 0.16294E+01 0.31416E+01 0.45073E+01 0.32562702E-02 0.00000E+00 0.15212E+01 0.15708E+01 0.31416E+01 0.14298E+01 0.31416E+01 0.49825E+01 -0.55340241E-02 0.00000E+00 0.15262E+01 0.15708E+01 0.31416E+01 0.13227E+01 0.31416E+01 0.54695E+01 -0.74157553E-02 0.00000E+00 0.15301E+01 0.15708E+01 0.31416E+01 0.12802E+01 0.31416E+01 0.59644E+01 -0.66205332E-02 0.00000E+00 0.15360E+01 0.15708E+01 0.31416E+01 0.12662E+01 0.00000E+00 0.69627E+01 -0.39027884E-02