| 1 |
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| 2 | % for mpqcic
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| 3 |
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| 4 | mpqc:(
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| 5 | frozen_docc = 1
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| 6 | % frozen_uocc = 1
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| 7 | )
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| 8 |
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| 9 | integralcints<IntegralCints>:()
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| 10 |
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| 11 | default:(
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| 12 | % for open shell
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| 13 | %opentype = highspin
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| 14 | %docc = 3
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| 15 | %socc = 2
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| 16 | %mp2 = yes
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| 17 | %dertype = none
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| 18 |
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| 19 | % for closed shell
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| 20 | mp2 = yes
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| 21 | dertype = none
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| 22 | restart = false
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| 23 |
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| 24 | basis = $:basis
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| 25 | molecule = $:molecule
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| 26 | )
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| 27 |
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| 28 | %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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| 29 |
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| 30 | gradient = no
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| 31 | nproc = 1
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| 32 | coor = $:symcoor
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| 33 | message = $:message1
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| 34 | basis = $:DZbasis
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| 35 | basis_matrixkit = $:localmatrixkit
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| 36 | % open shell
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| 37 | %molecule = $:ch2_c1
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| 38 | %reference = $:hsosscf_reference
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| 39 | % closed shell
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| 40 | molecule = $:water_c1
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| 41 | reference = $:clscf_reference
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| 42 |
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| 43 | %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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| 44 | %
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| 45 | % molecular energy
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| 46 | %
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| 47 | %
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| 48 |
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| 49 | mole<MBPT2_R12>: (
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| 50 | integrals = $:integralcints
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| 51 | % Function
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| 52 | value_accuracy = 1e-9
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| 53 | gradient_accuracy = 1e-7
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| 54 | stdapprox = "A"
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| 55 |
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| 56 | % MolecularEnergy input
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| 57 | molecule = $:molecule
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| 58 | basis = $:basis
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| 59 |
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| 60 | % comment out coor if molecule is an atom
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| 61 | coor = $:coor
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| 62 |
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| 63 | % MBPT2
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| 64 | debug = no
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| 65 | reference = $:reference
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| 66 | nfzc = 1
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| 67 | %nfzv = 1
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| 68 | )
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| 69 |
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| 70 | %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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| 71 | %
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| 72 | % reference energy
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| 73 | %
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| 74 | %
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| 75 |
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| 76 | hsosscf_reference<HSOSHF>: (
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| 77 | matrixkit = $:localmatrixkit
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| 78 | memory=32000000
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| 79 | value_accuracy = 1e-9
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| 80 | gradient_accuracy = 1e-7
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| 81 |
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| 82 | % MolecularEnergy input
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| 83 | molecule = $:molecule
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| 84 | basis = $:basis
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| 85 |
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| 86 | % SCF input
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| 87 | %total_charge = 1
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| 88 | %maxiter=2
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| 89 | extrap<DIIS>: (
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| 90 | n = 4
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| 91 | )
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| 92 |
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| 93 | %guess_wavefunction = "scftest.wfn"
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| 94 | %guess_wavefunction = $:hsosscf_guess
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| 95 | )
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| 96 |
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| 97 | hsosscf_guess<HSOSHF>: (
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| 98 | integral_storage=32000000
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| 99 | value_accuracy = 1e-7
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| 100 | molecule = $:molecule
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| 101 | coor = $:coor
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| 102 |
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| 103 | basis = $:basis
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| 104 | )
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| 105 |
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| 106 | clscf_reference<CLHF>: (
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| 107 | integrals = $:integralcints
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| 108 | matrixkit = $:localmatrixkit
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| 109 | memory=32000000
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| 110 | value_accuracy = 1e-9
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| 111 | gradient_accuracy = 1e-7
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| 112 |
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| 113 | % MolecularEnergy input
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| 114 | molecule = $:molecule
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| 115 | basis = $:basis
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| 116 |
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| 117 | % SCF input
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| 118 | %total_charge = 1
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| 119 | %maxiter=2
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| 120 | extrap<DIIS>: (
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| 121 | n = 4
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| 122 | )
|
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| 123 |
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| 124 | %guess_wavefunction = "scftest.wfn"
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| 125 | %guess_wavefunction = $:guess
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| 126 | )
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| 127 |
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| 128 | clscf_guess<CLHF>: (
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| 129 | integrals_storage=32000000
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| 130 | value_accuracy = 1e-7
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| 131 | molecule = $:molecule
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| 132 | coor = $:coor
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| 133 | integral = $:integralcints
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| 134 |
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| 135 | basis = $:basis
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| 136 | )
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| 137 |
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| 138 | xopt<QNewtonOpt>: (
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| 139 | convergence = 1.0e-6
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| 140 | max_iterations = 2
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| 141 | function = $:mole
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| 142 | transition_state=no
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| 143 | update<BFGSUpdate>:()
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| 144 | )
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| 145 |
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| 146 | %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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| 147 | %
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| 148 | % basis sets
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| 149 | %
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| 150 | sto3gbasis<GaussianBasisSet>: (
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| 151 | molecule = $:molecule
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| 152 | name = "STO-3G"
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| 153 | matrixkit = $:basis_matrixkit
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| 154 | )
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| 155 |
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| 156 | 321gbasis<GaussianBasisSet>: (
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| 157 | molecule = $:molecule
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| 158 | name = "3-21G"
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| 159 | matrixkit = $:basis_matrixkit
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| 160 | )
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| 161 |
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| 162 | DZbasis<GaussianBasisSet>: (
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| 163 | molecule = $:molecule
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| 164 | name = "DZ (Dunning)"
|
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| 165 | matrixkit = $:basis_matrixkit
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| 166 | )
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| 167 |
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| 168 | %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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| 169 | %
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| 170 | % matrix kits
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| 171 | %
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| 172 | localmatrixkit<LocalSCMatrixKit>: (
|
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| 173 | messagegrp = $:message
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| 174 | )
|
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| 175 |
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| 176 | replmatrixkit<ReplSCMatrixKit>: (
|
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| 177 | messagegrp = $:message
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| 178 | )
|
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| 179 |
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| 180 | distmatrixkit<DistSCMatrixKit>: (
|
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| 181 | messagegrp = $:message
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| 182 | )
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| 183 |
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| 184 | %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
|---|
| 185 | %
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| 186 | % message types
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| 187 | %
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| 188 |
|
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| 189 | xdebug<Debugger>: (
|
|---|
| 190 | )
|
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| 191 |
|
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| 192 | %message1<ProcMessageGrp>: ()
|
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| 193 |
|
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| 194 | messageShm<ShmMessageGrp>: (
|
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| 195 | n = $:nproc
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|---|
| 196 | )
|
|---|
| 197 |
|
|---|
| 198 | %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
|---|
| 199 | %
|
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| 200 | % internal coordinate types
|
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| 201 | %
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| 202 |
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| 203 | redcoor<RedundMolecularCoor>: (
|
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| 204 | molecule = $:molecule
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| 205 | )
|
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| 206 |
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| 207 | symcoor<SymmMolecularCoor>: (
|
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| 208 | molecule = $:molecule
|
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| 209 | )
|
|---|
| 210 |
|
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| 211 | cartcoor<CartMolecularCoor>: (
|
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| 212 | molecule = $:molecule
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| 213 | )
|
|---|
| 214 |
|
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| 215 | %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
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| 216 | %
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| 217 | % a few molecules
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| 218 | %
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| 219 |
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| 220 | ch2_c1<Molecule>: (
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| 221 | symmetry=c1
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| 222 | { atoms geometry } = {
|
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| 223 | C [ 0.0 0.0 0.0 ]
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| 224 | H [ 1.5 0.0 1.0 ]
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| 225 | H [ -1.5 0.0 1.0 ]
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| 226 | }
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| 227 | )
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| 228 |
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| 229 | h2_c1<Molecule>: (
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| 230 | symmetry=c1
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| 231 | { atoms geometry } = {
|
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| 232 | H [ 0.0 0.0 0.5 ]
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| 233 | H [ 0.0 0.0 -0.5 ]
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| 234 | }
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| 235 | )
|
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| 236 |
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| 237 | ch2<Molecule>: (
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| 238 | symmetry=c2v
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| 239 | { atoms geometry } = {
|
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| 240 | C [ 0.0 0.0 0.0 ]
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| 241 | H [ 1.5 0.0 1.0 ]
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| 242 | }
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| 243 | )
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| 244 |
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| 245 | coh2<Molecule>: (
|
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| 246 | symmetry=c2v
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| 247 | { atoms geometry } = {
|
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| 248 | c [ 0.0 0.0 0.1879589819 ]
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| 249 | o [ 0.0 0.0 2.4872263970 ]
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|---|
| 250 | h [ 1.7507128195 0.0 -0.9375926894 ]
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| 251 | }
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| 252 | )
|
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| 253 |
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| 254 | cscoh2<Molecule>: (
|
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| 255 | symmetry=cs
|
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| 256 | { atoms geometry } = {
|
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| 257 | c [ 0.0 0.1879589819 0.0 ]
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| 258 | o [ 0.0 2.4872263970 0.0 ]
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|---|
| 259 | h [ 0.1 -0.9375926894 1.7507128195 ]
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| 260 | }
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| 261 | )
|
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| 262 |
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| 263 | tmmc1<Molecule>: (
|
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| 264 | symmetry=c1
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| 265 | { atoms geometry } = {
|
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| 266 | c [ 2.8345899953 0.0000000000 0.0000000000 ]
|
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| 267 | c [ -1.4172949976 -2.4548269452 0.0000000000 ]
|
|---|
| 268 | c [ -1.4172949976 2.4548269452 0.0000000000 ]
|
|---|
| 269 | c [ 0.0000000000 0.0000000000 0.0000000000 ]
|
|---|
| 270 | h [ 3.7794533270 1.7007539972 0.0000000000 ]
|
|---|
| 271 | h [ -0.4168304964 -4.1234795922 0.0000000000 ]
|
|---|
| 272 | h [ -3.3626228306 2.4227255950 0.0000000000 ]
|
|---|
| 273 | h [ 3.7794533270 -1.7007539972 0.0000000000 ]
|
|---|
| 274 | h [ -3.3626228306 -2.4227255950 0.0000000000 ]
|
|---|
| 275 | h [ -0.4168304964 4.1234795922 0.0000000000 ]
|
|---|
| 276 | }
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| 277 | )
|
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| 278 |
|
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| 279 | tmm<Molecule>: (
|
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| 280 | symmetry=d3h
|
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| 281 | { atoms geometry } = {
|
|---|
| 282 | c [ 2.8345899953 0.0000000000 0.0000000000 ]
|
|---|
| 283 | c [ 0.0000000000 0.0000000000 0.0000000000 ]
|
|---|
| 284 | h [ 3.7794533270 1.7007539972 0.0000000000 ]
|
|---|
| 285 | }
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|---|
| 286 | )
|
|---|
| 287 |
|
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| 288 | ozone_c1<Molecule>: (
|
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| 289 | symmetry=c1
|
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| 290 | { atoms geometry } = {
|
|---|
| 291 | o [ 1.5000000000 0.0000000000 0.0000000000 ]
|
|---|
| 292 | o [ -0.7500000000 -1.2990381057 0.0000000000 ]
|
|---|
| 293 | o [ -0.7500000000 1.2990381057 0.0000000000 ]
|
|---|
| 294 | }
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|---|
| 295 | )
|
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| 296 |
|
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| 297 | ozone<Molecule>: (
|
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| 298 | symmetry=d3h
|
|---|
| 299 | { atoms geometry } = {
|
|---|
| 300 | o [ 1.5000000000 0.0000000000 0.0000000000 ]
|
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| 301 | }
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| 302 | )
|
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| 303 |
|
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| 304 | h3op_c1<Molecule>: (
|
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| 305 | symmetry=c1
|
|---|
| 306 | { atoms geometry } = {
|
|---|
| 307 | h [ 1.5000000000 0.0000000000 1.0000000000 ]
|
|---|
| 308 | h [ -0.7500000000 -1.2990381057 1.0000000000 ]
|
|---|
| 309 | h [ -0.7500000000 1.2990381057 1.0000000000 ]
|
|---|
| 310 | o [ 0.0000000000 0.0000000000 0.0000000000 ]
|
|---|
| 311 | }
|
|---|
| 312 | )
|
|---|
| 313 |
|
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| 314 | h3op<Molecule>: (
|
|---|
| 315 | symmetry=c3v
|
|---|
| 316 | { atoms geometry } = {
|
|---|
| 317 | h [ 1.5000000000 0.0000000000 1.0000000000 ]
|
|---|
| 318 | o [ 0.0000000000 0.0000000000 0.0000000000 ]
|
|---|
| 319 | }
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|---|
| 320 | )
|
|---|
| 321 |
|
|---|
| 322 | water_c1<Molecule>: (
|
|---|
| 323 | symmetry=c1
|
|---|
| 324 | { atoms geometry } = {
|
|---|
| 325 | O [ 0.0000000000 0.0000000000 0.0000000000 ]
|
|---|
| 326 | H [ 1.5000000000 0.0000000000 1.0000000000 ]
|
|---|
| 327 | H [ -1.5000000000 0.0000000000 1.0000000000 ]
|
|---|
| 328 | }
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|---|
| 329 | )
|
|---|
| 330 |
|
|---|
| 331 | water<Molecule>: (
|
|---|
| 332 | symmetry=c2v
|
|---|
| 333 | { atoms geometry } = {
|
|---|
| 334 | H [ 1.5000000000 0.0000000000 1.0000000000 ]
|
|---|
| 335 | O [ 0.0000000000 0.0000000000 0.0000000000 ]
|
|---|
| 336 | }
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|---|
| 337 | )
|
|---|
| 338 |
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|---|
| 339 | mikes<Molecule>: (
|
|---|
| 340 | symmetry=c1
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|---|
| 341 | angstrom=yes
|
|---|
| 342 |
|
|---|
| 343 | { atoms geometry } = {
|
|---|
| 344 | C [ 1.5264761842 0.7979554539 -0.7060764810 ]
|
|---|
| 345 | C [ 1.5305772465 0.8533225498 0.6287581632 ]
|
|---|
| 346 | H [ 2.3921398065 0.9183857280 -1.3318650729 ]
|
|---|
| 347 | C [ 0.2063903267 0.5538002045 -1.2025623218 ]
|
|---|
| 348 | C [ -0.7592309850 0.4432457133 -0.0472638701 ]
|
|---|
| 349 | C [ 0.1503040809 0.6410292723 1.2015558449 ]
|
|---|
| 350 | H [ 2.3964716664 1.0238903635 1.2418818332 ]
|
|---|
| 351 | H [ -0.0754056888 0.4828428287 -2.2350323301 ]
|
|---|
| 352 | C [ -1.5765612268 -0.8698360370 -0.0394581253 ]
|
|---|
| 353 | H [ 0.1250820544 -0.2210229150 1.8635233775 ]
|
|---|
| 354 | H [ -0.1687964389 1.4925110897 1.7974350145 ]
|
|---|
| 355 | H [ -1.4819274216 1.2564220506 -0.0978851281 ]
|
|---|
| 356 | C [ -0.7597689491 -2.1289639908 -0.0229696422 ]
|
|---|
| 357 | H [ -2.2160135189 -0.8722338850 -0.9195635787 ]
|
|---|
| 358 | H [ -2.2401845905 -0.8546904115 0.8219769877 ]
|
|---|
| 359 | H [ -0.2565439149 -2.4488485392 -0.9168923791 ]
|
|---|
| 360 | H [ -0.3839420181 -2.5205753061 0.9045198698 ]
|
|---|
| 361 | }
|
|---|
| 362 | )
|
|---|
| 363 |
|
|---|
| 364 | he<Molecule>: (
|
|---|
| 365 | symmetry=c1
|
|---|
| 366 | { atoms geometry } = {
|
|---|
| 367 | he [ 0 0 0 ]
|
|---|
| 368 | }
|
|---|
| 369 | )
|
|---|
| 370 |
|
|---|
| 371 | silethc1<Molecule>: (
|
|---|
| 372 | symmetry = c1
|
|---|
| 373 | { atoms geometry } = {
|
|---|
| 374 | si [-2.50929705 0.00000000 0.00000000]
|
|---|
| 375 | si [ 2.50929705 0.00000000 0.00000000]
|
|---|
| 376 | c [ 0.00000000 -2.57103777 0.00000000]
|
|---|
| 377 | c [ 0.00000000 2.57103777 0.00000000]
|
|---|
| 378 | h [ 0.00000000 -3.78418965 1.65770850]
|
|---|
| 379 | h [ 0.00000000 3.78418965 -1.65770850]
|
|---|
| 380 | h [ 0.00000000 3.78418965 1.65770850]
|
|---|
| 381 | h [ 0.00000000 -3.78418965 -1.65770850]
|
|---|
| 382 | h [-4.13743057 0.00000000 2.26831382]
|
|---|
| 383 | h [ 4.13743057 0.00000000 -2.26831382]
|
|---|
| 384 | h [ 4.13743057 0.00000000 2.26831382]
|
|---|
| 385 | h [-4.13743057 0.00000000 -2.26831382]
|
|---|
| 386 | }
|
|---|
| 387 | )
|
|---|
| 388 |
|
|---|
| 389 | sileth<Molecule>: (
|
|---|
| 390 | symmetry = d2h
|
|---|
| 391 | { atoms geometry } = {
|
|---|
| 392 | si [-2.50929705 0.00000000 0.00000000]
|
|---|
| 393 | c [ 0.00000000 -2.57103777 0.00000000]
|
|---|
| 394 | h [ 0.00000000 -3.78418965 1.65770850]
|
|---|
| 395 | h [-4.13743057 0.00000000 2.26831382]
|
|---|
| 396 | }
|
|---|
| 397 | )
|
|---|
| 398 |
|
|---|
| 399 | %
|
|---|
| 400 | % Local Variables:
|
|---|
| 401 | % mode: keyval
|
|---|
| 402 | % End:
|
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