?? wfntest.kv
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molecule = $:waterwavefunction<HCoreWfn>: ( docc = [ 3 0 1 1 ] % Function value_accuracy = 1e-9 gradient_accuracy = 1e-7 % MolecularEnergy input molecule = $:molecule basis<GaussianBasisSet>: ( molecule = $:molecule name = "6-31G" puream = yes ) % comment out coor if molecule is an atom coor = $:coor)pwavefunction<HCoreWfn>: ( docc = [ 3 0 1 1 ] % Function value_accuracy = 1e-9 gradient_accuracy = 1e-7 % MolecularEnergy input molecule = $:molecule basis<GaussianBasisSet>: ( molecule = $:molecule name = "STO-3G" ) % comment out coor if molecule is an atom coor = $:coor)coor = $:symcoormessage = $:message1%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% message types%message1<ProcMessageGrp>: ()messageShm<ShmMessageGrp>: ( n = 2)%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% internal coordinate types%redcoor<RedundMolecularCoor>: ( molecule = $:molecule)symcoor<SymmMolecularCoor>: ( molecule = $:molecule)cartcoor<CartMolecularCoor>: ( molecule = $:molecule)%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% a few molecules%ch2<Molecule>: ( symmetry=c2v { atoms geometry } = { H [ 1.5 0.0 1.0 ] C [ 0.0 0.0 0.0 ] %h [ 1.8733588697 0.0000000000 0.9423746499 ] %c [ 0.0000000000 0.0000000000 0.1152507002 ] })coh2<Molecule>: ( symmetry=c2v { atoms geometry } = { c [ 0.0 0.0 0.1879589819 ] o [ 0.0 0.0 2.4872263970 ] h [ 1.7507128195 0.0 -0.9375926894 ] })cscoh2<Molecule>: ( symmetry=cs { atoms geometry } = { c [ 0.0 0.1879589819 0.0 ] o [ 0.0 2.4872263970 0.0 ] h [ 0.1 -0.9375926894 1.7507128195 ] })tmmc1<Molecule>: ( symmetry=c1 { atoms geometry } = { c [ 2.8345899953 0.0000000000 0.0000000000 ] c [ -1.4172949976 -2.4548269452 0.0000000000 ] c [ -1.4172949976 2.4548269452 0.0000000000 ] c [ 0.0000000000 0.0000000000 0.0000000000 ] h [ 3.7794533270 1.7007539972 0.0000000000 ] h [ -0.4168304964 -4.1234795922 0.0000000000 ] h [ -3.3626228306 2.4227255950 0.0000000000 ] h [ 3.7794533270 -1.7007539972 0.0000000000 ] h [ -3.3626228306 -2.4227255950 0.0000000000 ] h [ -0.4168304964 4.1234795922 0.0000000000 ] })tmm<Molecule>: ( symmetry=d3h { atoms geometry } = { c [ 2.8345899953 0.0000000000 0.0000000000 ] c [ 0.0000000000 0.0000000000 0.0000000000 ] h [ 3.7794533270 1.7007539972 0.0000000000 ] })ozone_c1<Molecule>: ( symmetry=c1 { atoms geometry } = { o [ 1.5000000000 0.0000000000 0.0000000000 ] o [ -0.7500000000 -1.2990381057 0.0000000000 ] o [ -0.7500000000 1.2990381057 0.0000000000 ] })ozone<Molecule>: ( symmetry=d3h { atoms geometry } = { o [ 1.5000000000 0.0000000000 0.0000000000 ] })h3op_c1<Molecule>: ( symmetry=c1 { atoms geometry } = { h [ 1.5000000000 0.0000000000 1.0000000000 ] h [ -0.7500000000 -1.2990381057 1.0000000000 ] h [ -0.7500000000 1.2990381057 1.0000000000 ] o [ 0.0000000000 0.0000000000 0.0000000000 ] })h3op<Molecule>: ( symmetry=c3v { atoms geometry } = { h [ 1.5000000000 0.0000000000 1.0000000000 ] o [ 0.0000000000 0.0000000000 0.0000000000 ] })water_c1<Molecule>: ( symmetry=c1 { atoms geometry } = { O [ 0.0000000000 0.0000000000 0.0000000000 ] H [ 1.5000000000 0.0000000000 1.0000000000 ] H [ -1.5000000000 0.0000000000 1.0000000000 ] })water<Molecule>: ( symmetry=c2v { atoms geometry } = { O [ 0.0000000000 0.0000000000 0.0000000000 ] H [ 1.5000000000 0.0000000000 1.0000000000 ] })mikes<Molecule>: ( symmetry=c1 angstrom=yes { atoms geometry } = { C [ 1.5264761842 0.7979554539 -0.7060764810 ] C [ 1.5305772465 0.8533225498 0.6287581632 ] H [ 2.3921398065 0.9183857280 -1.3318650729 ] C [ 0.2063903267 0.5538002045 -1.2025623218 ] C [ -0.7592309850 0.4432457133 -0.0472638701 ] C [ 0.1503040809 0.6410292723 1.2015558449 ] H [ 2.3964716664 1.0238903635 1.2418818332 ] H [ -0.0754056888 0.4828428287 -2.2350323301 ] C [ -1.5765612268 -0.8698360370 -0.0394581253 ] H [ 0.1250820544 -0.2210229150 1.8635233775 ] H [ -0.1687964389 1.4925110897 1.7974350145 ] H [ -1.4819274216 1.2564220506 -0.0978851281 ] C [ -0.7597689491 -2.1289639908 -0.0229696422 ] H [ -2.2160135189 -0.8722338850 -0.9195635787 ] H [ -2.2401845905 -0.8546904115 0.8219769877 ] H [ -0.2565439149 -2.4488485392 -0.9168923791 ] H [ -0.3839420181 -2.5205753061 0.9045198698 ] })he<Molecule>: ( symmetry=c1 { atoms geometry } = { he [ 0 0 0 ] })silethc1<Molecule>: ( symmetry = c1 { atoms geometry } = { si [-2.50929705 0.00000000 0.00000000] si [ 2.50929705 0.00000000 0.00000000] c [ 0.00000000 -2.57103777 0.00000000] c [ 0.00000000 2.57103777 0.00000000] h [ 0.00000000 -3.78418965 1.65770850] h [ 0.00000000 3.78418965 -1.65770850] h [ 0.00000000 3.78418965 1.65770850] h [ 0.00000000 -3.78418965 -1.65770850] h [-4.13743057 0.00000000 2.26831382] h [ 4.13743057 0.00000000 -2.26831382] h [ 4.13743057 0.00000000 2.26831382] h [-4.13743057 0.00000000 -2.26831382] })sileth<Molecule>: ( symmetry = d2h { atoms geometry } = { si [-2.50929705 0.00000000 0.00000000] c [ 0.00000000 -2.57103777 0.00000000] h [ 0.00000000 -3.78418965 1.65770850] h [-4.13743057 0.00000000 2.26831382] })basis:( oxygen: "foo": [ (type: [am = s] {exp coef:0} = { 1.307093214e+02 1.543289673e-01 2.380886605e+01 5.353281423e-01 6.443608313e+00 4.446345422e-01}) (type: [am = d ] {exp coef:0 } = { 1.169596125e+00 6.076837186e-01}) ])%% Local Variables:% mode: keyval% End:%?? 快捷鍵說明
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