我用的是MS7.0版本，根据网上PPT 做的COSMO对丙烷计算，只有一个峰，但是那个PPT是有两个峰。# Task parameters
Calculate energy
Symmetry on
Max_memory 2048
File_usage smart
# Electronic parameters
Spin_polarization restricted
Charge 0
Basis dnp
Pseudopotential none
Functional vwn-bp
Aux_density octupole
Integration_grid fine
Occupation fermi
Cutoff_Global 3.7000 angstrom
Scf_density_convergence 1.0000e-006
Scf_charge_mixing 2.0000e-001
Scf_iterations 50
Scf_diis 6 pulay
Basis_version v4.0.0
# Enviroment Keywords
Cosmo on
Cosmo_Grid_Size 1082
Cosmo_Segments 92
Cosmo_Solvent_Radius 1.300000
Cosmo_A-Matrix_Cutoff 7.000000
Cosmo_Radius_Incr 0.000000
Cosmo_A-Constant 1.882190
Cosmo_B-Constant 0.010140
Cosmo_RadCorr_Incr 0.150000
Cosmo_Atomic_Radii
1 1.300000
6 2.000000
7 1.830000
8 1.720000
9 1.720000
15 2.120000
16 2.160000
17 2.050000
35 2.160000
53 2.320000
# Print options
Print eigval_last_it
# Calculated properties
这个是INPUT文件
COSMO Results from DMol3
Note: COSMO for ideal conductor limit (fepsi= 1.0000)
Basic Grid Size = 1082
Number of Segments on an Atom = 92
Number of Segments on Hydrogen = 32
Solvent Radius [au] = 2.46
A - Matrix Cutoff [au] = 13.23
factor for Outlying Charge corr = 0.85
maximum segment or cutoff radius = 1.33
total number of segments = 438
number of charge corr segments = 197
$coordinates xyz [au] and cosmo atom analysis: radius charge area charge density (srad)
C 0.00000000000000 -2.41364434126353 -0.43192920481103 3.7795 0.0532 58.76 0.00090 6.2361
C 0.00000000000000 0.00000000000000 1.16114536428006 3.7795 0.0236 32.09 0.00074 6.2361
C 0.00000000000000 2.41364434126353 -0.43192920481103 3.7795 0.0527 58.14 0.00091 6.2361
H 1.67588733987112 -2.50592328577163 -1.66314202513200 2.4566 -0.0156 25.07 -0.00062 4.9133
H -1.67588733987112 -2.50592328577163 -1.66314202513200 2.4566 -0.0153 25.07 -0.00061 4.9133
H 0.00000000000000 -4.11946558838795 0.75819191739532 2.4566 -0.0184 24.34 -0.00076 4.9133
H 1.66142782415209 0.00000000000000 2.41944865553968 2.4566 -0.0158 24.83 -0.00064 4.9133
H -1.66142782415209 0.00000000000000 2.41944865553968 2.4566 -0.0159 24.83 -0.00064 4.9133
H -1.67588733987112 2.50592328577163 -1.66314202513200 2.4566 -0.0154 25.29 -0.00061 4.9133
H 1.67588733987112 2.50592328577163 -1.66314202513200 2.4566 -0.0151 25.29 -0.00060 4.9133
H 0.00000000000000 4.11946558838795 0.75819191739532 2.4566 -0.0184 24.41 -0.00075 4.9133
$end
$cosmo_energy [Hartree atomic units] [eV] [kcal/mol]
Total energy = -119.155042
Total energy + OC corr. = -119.154986
Dielectric energy = -0.000876 -0.024 -0.55
Diel. energy + OC corr. = -0.000820 -0.022 -0.51
Surface area of cavity [au] = 348.133
Total Volume of cavity [au] = 543.513
$screening_charge
cosmo = -0.02415
corrected total = -0.00028
和COSMO文件，
关于MS的DMOL3中COSMO问题 |
发表于 2016-7-23 11:18
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