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jianying8996

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[交流] 衣康酸分子Dmol优化不收敛

我用MS4.4de DMol板块对衣康酸分子进行结构优化，但是总是不收敛，故此请教各位，并想知道对于有机分子结构计算相关泛函的选择，可能PWC, PBE 或者BLYP有所差别，但不知差别在什么地方，望指点一二，多谢！
具体设置如下：
Calculate                   optimize
Opt_energy_convergence       1.0000e-005或6
Opt_gradient_convergence    2.0000e-003 A
Opt_displacement_convergence  5.0000e-003 A
Opt_iterations             260
Opt_max_displacement       0.3000 A
Initial_hessian             improved
Symmetry                   off
Max_memory                   2048

# Electronic parameters
Spin_polarization          unrestricted
Spin                         0
Charge                      1
Basis                      dnp
Pseudopotential             none
Functional                   pwc
Aux_density                octupole
Integration_grid             fine
Occupation                   thermal 0.0050
Cutoff_Global                3.7000 angstrom
Scf_density_convergence    1.0000e-006或5
Scf_charge_mixing          0.2000
Scf_spin_mixing             0.5000
Scf_iterations             50
Scf_diis                   6 pulay

# Print options
Print                      eigval_last_it

# Calculated properties
Plot                         homo
Plot                         lumo
Frequency_analysis          on
Grid                         msbox  3 0.2500 0.1500 0.1500 3.0000
f             ATOMIC  COORDINATES (au)                DERIVATIVES (au)
df          x       y       z          x       y       z
df C -17.479087  22.136574 -14.386086 -0.000134 0.000150  -0.000114
df H -17.933020  22.130248 -16.410848 -0.000033 0.000015 0.000010
df C -14.781174  22.810176 -13.730020    0.000082  -0.000003 0.000134
df C -14.705412  24.313897 -11.291762    0.000068  -0.000068  -0.000182
df O -12.371556  24.388011 -10.360756    0.000017 0.000034  -0.000017
df C -13.447738  20.262231 -13.511478 -0.000041 0.000030  -0.000098
df C -15.572269  18.543939 -13.100146    0.000068  -0.000219 0.000056
df O -17.745771  19.487749 -13.542248    0.000002  -0.000022 0.000119
df H -12.026556  20.152453 -11.990008    0.000018  -0.000006  -0.000022
df O -15.336897  16.255639 -12.374571    0.000049 0.000016 0.000107
df H -16.972973  15.361828 -12.238572    0.000029  -0.000014  -0.000031
df H -12.469026  19.671826 -15.264037 -0.000019 0.000007  -0.000010
df H -12.384962  25.452674  -8.833094    0.000021 0.000001  -0.000016
df O -16.533657  25.312412 -10.375907 -0.000086 0.000068 0.000072
df H -18.853663  23.252880 -13.294013 -0.000012 0.000004 0.000006
df H -13.908764  23.996148 -15.203003 -0.000027 0.000006  -0.000013

C5H6O4-1.gif

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