14 AMSOL Model Module

Introduction

The AMSOL models in AMPAC™ allow for the calculation of free energies of solvation for compounds containing H, C, N, O, F, P, S, Cl, Br, and I in water and organic solvents. Geometry optimization within a solvated environment is also supported (SM5.2 and SM5C only).

The AMSOL models are only available if your AMPAC license is specifically enabled for the AMSOL Model Module. Use keyword LICENSE to determine if the AMSOL option is enabled. Note that COSMO solvation models are always available and may be used if your license does not support AMSOL.

The SM5.2R Model

The SM5.2R model has been parameterized for four Hamiltonians, (AM1, PM3, MNDO, and MNDO/d), and it is described by Truhlar, et al.^[29] That publication should be considered a part of the AMPAC documentation.

The SM5.2R model was parameterized for water using a training set containing 248 neutral solutes with a variety of functional groups. The SM5.2R model was parameterized using gas-phase geometries calculated at the Hartree-Fock level with a heteroatom-polarized valence-double-zeta basis set (HF/MIDI!), and it achieves a mean unsigned error of 0.47 kcal/mol when the model is applied using HF/MIDI! gas-phase geometries, and a mean unsigned error of 0.66 kcal/mol when it is applied using gas-phase geometries from MNDO/d.

Although the parameterization of SM5.2R employed HF/MIDI! gas-phase geometries, the SM5.2R model may be used with any realistic gas-phase geometry.

Notation:

SM5.2R/X implies that the liquid-phase calculation is carried out with Hamiltonian X (where X = AM1, PM3, MNDO, or MNDO/d) at a gas-phase geometry optimized by that same method. Thus SM5.2R/X is shorthand for SM5.2R/X//X, since when another method is used to obtain the gas-phase geometry, it is indicated as, e.g., SM5.2R/AM1//HF/MIDI! or SM5.2R/PM3//MP2/cc-pVDZ. Finally, if liquid-phase optimization is carried out with the SM5.2R keyword, the resulting calculation should be labeled SM5.2/X rather than SM5.2R/X.

We note that SM5.2R can also be applied with specific range parameters for specific systems not covered by the general parameters.^[30]

The SM5.2 Model

The SM5.2 model uses the same parameters as the SM5.2R model, but the deletion of the R in the application means that the geometry is optimized in the liquid-phase.

The SM5.2 model is available in the current version of AMPAC. Molecular gradients are implemented analytically at the SCF level.

The SM5CR Model

The SM5CR model has been parameterized for three Hamiltonians (AM1, PM3, and MNDO/d), and is described by Truhlar, et al.^[31] That publication should also be considered part of the AMPAC documentation. The C in SM5C comes from COSMO (See Chapter 13, COSMO Solvation Model). SM5CR uses an SM5-type approach but with COSMO-based electrostatics.

The SM5CR model was parameterized using a training set containing neutral and ionic solutes with a variety of functional groups for which either experimental solvation free energies or experimental water/solvent partition coefficients were available. The training set contains experimental solvation free energies for 327 solutes in water and 90 organic solvents and partition coefficients for 54 solutes between water and one of 12 organic solvents. A total of 2141 experimental solvation free energies for 243 neutral solutes and 76 experimental water/solvent partition coefficients for 54 neutral solutes were used in the parameterization. The SM5CR model was parameterized using gas-phase geometries calculated at the Hartree-Fock level with a heteroatom-polarized valence-double-zeta basis set (HF/MIDI!). The SM5CR model achieves a mean unsigned error of 0.55 kcal/mol when the model is applied using gas-phase HF/MIDI! geometries.

Notation:

We define a notation analogous to that applied used SM5.2R models. SM5CR/X implies that the liquid-phase calculation is carried out with Hamiltonian X (where X = AM1, PM3, or MNDO/d) at a gas-phase geometry optimized by that same method. Thus SM5CR/X is shorthand for SM5CR/X//X, since when another method is used to obtain the gas-phase geometry, it should be indicated e.g., SM5CR/AM1//HF/MIDI! or SM5CR/PM3//MP2/cc-pVDZ. Finally, if liquid-phase optimization is carried out with the SM5CR keyword, the resulting calculation should be labeled SM5C/X rather than SM5CR/X.

The SM5C Model

The SM5C solvation model uses the same parameters as the SM5CR model, but the deletion of the R in the application means that the geometry is optimized in the liquid phase. Geometry optimization with SM5C is included in the present version of AMPAC, with analytical molecular gradients at the SCF level. For details of COSMO integration see Chapter 13, COSMO Solvation Model.

AMSOL Dedicated Keywords

This section contains an alphabetical list of all keywords used with the AMSOL models. SM5C and SM5CR also use certain COSMO dedicated keywords (See Chapter 13, COSMO Solvation Model), which are included in this list.

ALPHA	Specify alpha of the desired solvent.
AMSPRNT	Set level of AMSOL printout.
BETA	Specify beta of the desired solvent.
DELSC	Specify the effective molecular radius of the desired solvent.
DIELEC	Specify the dielectric constant for desired solvent. (Equivalent to EPS)
DISEX	Distance threshold for using two-point interaction approximation.
EPS	Specify the dielectric constant for desired solvent. (Equivalent to DIELEC)
FACARB	Specify the fraction of non-hydrogenic solvent atoms that are carbon atoms contained in an aromatic ring.
FEHALO	Specify the fraction of non-hydrogenic solvent atoms that are electronegative halogen atoms.
GAMMA	Specify the macroscopic surface tension of the desired solvent.
HGAS	Specify the heat of formation (kcal/mol) of the solute in the gas phase.
IOFR	Specify the index of refraction of the desired solvent. (Equivalent to REFRACT)
NSPA	Specify the number of segments per atom.
REFRACT	Specify the index of refraction of the desired solvent. (Equivalent to IOFR)
RSOLV	Specify the molecular radius of the desired solvent.
SM5.2	Request a calculation using the SM5.2 model.
SM5.2R	Request a calculation using the SM5.2R model.
SM5C	Request a calculation using the SM5C model.
SM5CR	Request a calculation using the SM5CR model.
SOLVNT	Indicate which parameter set will be used in the SM5 calculation.
TEXPN	Solvation trapezoidal integration shell growth factor.
TONE	Solvation trapezoidal integration shell thickness.
TRUES	Calculate the true solvation free energy.
VDW	Specify an element's van der Waals radius.

AMSOL Output

The standard output file of an AMPAC 8 calculation using the AMSOL models includes:

An echo of the keywords that were input on the keyword line(s).
A summary of the recognized keywords. This can be used to determine whether a keyword was mis-typed and therefore not recognized by the program.
(SOLVNT='name' only) The values of the solvent descriptors as extracted from the data statements corresponding to the file solvent.data.
A table of the atom-by-atom solvent-accessible surface area and the atom-by-atom solvation free energy (unless AMSPRNT=0).
A statement of the total predicted solvation free energy.

The free energy of a system in solution is defined by the SM5 models to be the sum of the electronic-nuclear energy of solute, the polarization free energy of solvation, and the cavity-dispersion-solvent structure free energy. In order to calculate the free energy of solvation, we must subtract from this sum the electronic-nuclear energy of the solute in the gas phase. The keywords used for accomplishing this are TRUES and HGAS=n.n, where n.n is the so called heat of formation (kcal/mol) in the gas phase. (Recall that the semiempirical electronic structure packages refer to the electronic-nuclear energy as heat of formation, although this is not correct.) If the TRUES keyword is not used, the output contains only the free energy of the system in solution.

NOTE: All solvation free energies predicted by the SM5 models are standard-state values and are printed in kcal/mol. They correspond to standard state for which the molar concentration of the solute is the same in the gas and in the liquid solution, for example, a concentration of 1 mole per liter in both the gas phase and liquid solution.

Example Calculation

Input File (`amsol_methods/sm52r_cyclohexane.dat`) :

  mndo rhf singlet 1scf t=auto sm5.2r trues hgas=-4.746588 +   
 solvnt='cyclohexane'
*  trichloroethene in cyclohexane using SM5.2R/MNDO//HF/MIDI!
 Comment
 C              0.000000  0    0.000000  0    0.000000  0    0    0    0
 C              1.311640  1    0.000000  0    0.000000  0    1    0    0
 Cl             1.730281  1  124.579000  1    0.000000  0    2    1    0
 Cl             1.728890  1  124.400000  1    0.000000  1    1    2    3
 Cl             1.739642  1  120.664000  1  180.000000  1    1    2    3
 H              1.069610  1  120.689000  1  180.000000  1    2    1    3
 0              0.000000  0    0.000000  0    0.000000  0    0    0    0

SM5.2R has been specified as the solvation method. Keyword 1SCF is required because SM5.2R specifies a rigid solvation model. TRUES specifies that the true solvation free energy is to be computed and requires HGAS to be specified as well. HGAS gives gas phase heat of formation, which is determined from a separate HF/MIDI calculation.

Archive File (`amsol_methods/sm52r_cyclohexane.arc`) :

 Timestamp: 2004-02-12-14-26-13-0000026054-hpux

                     SUMMARY OF  MNDO   CALCULATION
                                                       Feb-12-2004
                          AMPAC Version 8.13
                             Presented by:

                        Semichem, Inc.
                        PO Box 1649
                        Shawnee KS 66222
                        (913)268-3271
                        (913)268-3445 (fax)

 FORMULA: C2H1Cl3
 *  trichloroethene in cyclohexane using SM5.2R/MNDO//HF/MIDI!
  Comment

     1SCF WAS SPECIFIED, SO NO OPTIMIZATION ATTEMPTED
     SCF FIELD WAS ACHIEVED

          FINAL HEAT OF FORMATION =      -8.011439 kcal **     
                                  =     -33.527874 kJ **
          ELECTRONIC ENERGY       =   -3262.832104 eV
          CORE-CORE REPULSION     =    1929.372906 eV
          TOTAL ENERGY            =   -1333.459198 eV **
          DIELECTRIC CONSTANT     =          2.016
          GRADIENT NORM           =       0.000000
          RMS GRADIENT NORM       =       0.000000
          DIPOLE                  =       1.257546 debyes
          NO. OF FILLED LEVELS    =      15 (OCC = 2)
          MOLECULAR POINT GROUP   = CS    0.100000
          MOLECULAR WEIGHT        =     131.389
          COMPUTATION TIME        =       0.03     seconds

       ** ENERGY INCLUDES SOLVATION ENERGY


  Atom   Chemical  Partial  Polarization    Area     G-CDS      G-P +      M     
 number   symbol   charge    free energy                        G-CDS    value
                               (kcal)     (Ang**2)   (kcal)    (kcal)

   1       C          0.02       -0.01        6.92     0.04      0.02      11
   2       C          0.03       -0.05       10.36     0.06      0.01      11
   3       Cl        -0.07        0.03       28.76    -1.21     -1.18      11
   4       Cl        -0.04       -0.02       28.50    -1.20     -1.22      11
   5       Cl        -0.06        0.01       28.90    -1.22     -1.21      11
   6       H          0.12       -0.42        7.97    -0.28     -0.71      11

 Total:               0.00       -0.47      111.40    -3.82     -4.29

 1SCF run. The solvation energy has been calculated at the input geometry.     
 If that was an optimized gas-phase geometry, the result may be denoted SM5.2R.
 If the input geometry was not an optimized gas-phase geometry,
 the result should be labeled as a non-optimized SM5.2 calculation.

    This is a breakdown of the solvation energy calculated
    without geometric relaxation in solution:


 (0) E-EN(g) gas-phase electronic-nuclear energy                      0.000 kcal

    This is a breakdown of the true solvation energy:

 (1) E-EN(s) electronic-nuclear energy of solute                     -4.678 kcal
 (2) G-P(s) polarization free energy of solvation                    -0.469 kcal
 (3) G-ENP(s) elect.-nuc.-pol. free energy of system = (1) + (2)     -5.147 kcal
 (4) G-CDS(s) cavity-dispersion-solvent structure free energy        -2.864 kcal
 (5) G-P-CDS(s) = G-P(s) + G-CDS(s) = (2) + (4)                      -3.333 kcal
 (6) G-S(s) free energy of system = (1) + (5)                        -8.011 kcal
 (7) DeltaE-EN(s) elect.-nuc. reorganization energy of solute        -4.678 kcal
     (7) = (1) - (0)
 (8) DeltaG-ENP(s) elect.-nuc.-pol. free energy of solvation         -5.147 kcal
     (8) = (3) - (0)
 (9) DeltaG-S(s) free energy of solvation                            -8.011 kcal
     (9) = (6) - (0) = (5) + (7)
          FINAL GEOMETRY OBTAINED                                 CHARGE
 MNDO RHF SINGLET 1SCF T=AUTO SM5.2R TRUES HGAS=-4.746588 +
 SOLVNT='CYCLOHEXANE'
 *  trichloroethene in cyclohexane using SM5.2R/MNDO//HF/MIDI!
  Comment
  C     0.000000  0    0.000000  0    0.000000  0    0   0   0    0.0220
  C     1.311640  1    0.000000  0    0.000000  0    1   0   0    0.0299
  Cl    1.730281  1  124.579000  1    0.000000  0    2   1   0   -0.0693
  Cl    1.728890  1  124.400000  1    0.000000  1    1   2   3   -0.0444
  Cl    1.739642  1  120.664000  1  180.000000  1    1   2   3   -0.0559
  H     1.069610  1  120.689000  1  180.000000  1    2   1   3    0.1178
  0     0.000000  0    0.000000  0    0.000000  0    0   0   0

	The solvation energy is directly included in the heat of formation and total energy.
	Table of the atom-by-atom solvent-accessible surface area and the atom-by-atom solvation free energy. This output can be suppressed by specifying AMSPRNT=0.
	Summary information about the solvation calculation including the total solvation free energy.

Output File (`amsol_methods/sm52r_cyclohexane.out`) :

 Timestamp: 2004-02-12-14-26-13-0000026054-hpux
 *******************************************************************************
                            MNDO CALCULATION RESULTS
 *******************************************************************************
 *                             AMPAC Version 8.13
 *                                Presented by:
 *
 *                           Semichem, Inc.
 *                           PO Box 1649
 *                           Shawnee KS 66222
 *                           (913)268-3271
 *                           (913)268-3445 (fax)
 *
 *  1SCF     - READ KEYWORD BUT DO 1 SCF AND THEN STOP
 *  SM5.2R   - SOLVATION MODEL IN USE
 *  SOLVNT   - CYCLOHEXANE
 *  TRUES    - TRUE SOLVATION FREE ENERGY CALCULATED USING
 *  HGAS=    - GAS-PHASE HEAT OF FORMATION =     -4.746588
 *  T=AUTO   - AUTOMATIC DETERMINATION OF ALLOWED TIME
 *  SINGLET  - IS THE REQUIRED SPIN MULTIPLICITY
 *******************************************************************************
 MNDO RHF SINGLET 1SCF T=AUTO SM5.2R TRUES HGAS=-4.746588 +
 SOLVNT='CYCLOHEXANE'
 *  trichloroethene in cyclohexane using SM5.2R/MNDO//HF/MIDI!
  Comment
    ATOM    CHEMICAL   BOND LENGTH    BOND ANGLE    TWIST ANGLE
   NUMBER   SYMBOL     (ANGSTROMS)     (DEGREES)     (DEGREES)
    (I)                   NA:I          NB:NA:I      NC:NB:NA:I   NA  NB  NC
      1     C 
      2     C          1.31164 *                                   1
      3     Cl         1.73028 *      124.57900 *                  2   1
      4     Cl         1.72889 *      124.40000 *     0.00000 *    1   2   3
      5     Cl         1.73964 *      120.66400 *   180.00000 *    1   2   3
      6     H          1.06961 *      120.68900 *   180.00000 *    2   1   3

   MOLECULAR POINT GROUP            SYMMETRY CRITERIA
            CS                          0.10000000

          SINGLET STATE CALCULATION

        **  REFERENCES TO PARAMETERS  **

  H  (MNDO):  M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)
  C  (MNDO):  M.J.S. DEWAR, W. THIEL, J. AM. CHEM. SOC., 99, 4899, (1977)
 Cl  (MNDO): M.J.S.DEWAR, H.S.RZEPA, J. COMP. CHEM., 4, 158, (1983)             

              -------------------------
              * External Contributors *
              -------------------------

 SMx Solvation Models:
 ---------------------
 The SMx solvation models found in AMPAC were contributed from the University
 of Minnesota by Gregory D. Hawkins, Daniel A. Liotard, Christopher J. Cramer,
 and Donald G. Truhlar.


          CARTESIAN COORDINATES
    NO.       ATOM         X         Y         Z
     1         6        0.0000    0.0000    0.0000
     2         6        1.3116    0.0000    0.0000
     3        17        2.2936    1.4246    0.0000
     4        17       -0.9768    1.4265    0.0000
     5        17       -0.8872   -1.4964   -0.0000
     6         1        1.8575   -0.9198    0.0000

 SM5x. SOLVENT= CYCLOHEXANE       
       DIELEC=  2.0165  REFRCT=1.4266  ALPHA=0.00  BETA=0.00  GAMMA=35.48
       FACARB= 0.00  FEHALO= 0.00

 MNDO RHF SINGLET 1SCF T=AUTO SM5.2R TRUES HGAS=-4.746588 +
 SOLVNT='CYCLOHEXANE'
 *  trichloroethene in cyclohexane using SM5.2R/MNDO//HF/MIDI!
  Comment

     1SCF WAS SPECIFIED, SO NO OPTIMIZATION ATTEMPTED         
     SCF FIELD WAS ACHIEVED

                               MNDO    CALCULATION
                                                            VERSION 8.13

                                                       Feb-12-2004             

          FINAL HEAT OF FORMATION =      -8.011439 kcal **     
                                  =     -33.527874 kJ **
          ELECTRONIC ENERGY       =   -3262.832104 eV
          CORE-CORE REPULSION     =    1929.372906 eV
          TOTAL ENERGY            =   -1333.459198 eV **
          SM5.2 POLARIZATION ENERGY =    -0.020335 eV
          G-CDS ENERGY            =      -0.124203 eV
          DIELECTRIC CONSTANT     =          2.016
          GRADIENT NORM           =       0.000000
          RMS GRADIENT NORM       =       0.000000
          MOLECULAR POINT GROUP   = CS    0.100000
          NO. OF FILLED LEVELS    =      15 (OCC = 2)
          MOLECULAR WEIGHT        =     131.389
          SCF CALCULATIONS        =       1
          COMPUTATION TIME        =       0.02     seconds

       ** ENERGY INCLUDES SOLVATION ENERGY

 
    ATOM    CHEMICAL   BOND LENGTH    BOND ANGLE    TWIST ANGLE
   NUMBER   SYMBOL     (ANGSTROMS)     (DEGREES)     (DEGREES)
    (I)                   NA:I          NB:NA:I      NC:NB:NA:I   NA  NB  NC
      1     C 
      2     C          1.31164 *                                   1
      3     Cl         1.73028 *      124.57900 *                  2   1
      4     Cl         1.72889 *      124.40000 *     0.00000 *    1   2   3
      5     Cl         1.73964 *      120.66400 *   180.00000 *    1   2   3
      6     H          1.06961 *      120.68900 *   180.00000 *    2   1   3
 
   MOLECULAR POINT GROUP            SYMMETRY CRITERIA
            CS                          0.10000000

          RHF  EIGENVALUES
 -37.37318 -27.46030 -26.22117 -25.69276 -22.69433 -18.41297 -17.45721 -15.41691
 -14.97508 -13.88174 -13.48097 -13.38916 -13.10565 -12.84526 -10.70397  -0.35773
  -0.27620   0.17690   1.30988   3.78079   4.56681

          NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS
         ATOM NO.   TYPE          CHARGE        ATOM ELECTRON DENSITY
           1         C            0.0220          3.9780
           2         C            0.0299          3.9701
           3         Cl          -0.0693          7.0693
           4         Cl          -0.0444          7.0444
           5         Cl          -0.0559          7.0559
           6         H            0.1178          0.8822

 DIPOLE (DEBYE)   X         Y         Z       TOTAL
 POINT-CHG.     0.922    -0.897     0.000     1.287
 HYBRID        -0.066    -0.024     0.000     0.071
 SUM            0.856    -0.921     0.000     1.258
 

          CARTESIAN COORDINATES 
    NO.       ATOM               X         Y         Z
     1        C                   0.0000    0.0000    0.0000
     2        C                   1.3116    0.0000    0.0000
     3        Cl                  2.2936    1.4246    0.0000
     4        Cl                 -0.9768    1.4265    0.0000
     5        Cl                 -0.8872   -1.4964   -0.0000
     6        H                   1.8575   -0.9198    0.0000

          ATOMIC ORBITAL ELECTRON POPULATIONS
   1.21309   0.87937   0.79291   1.09268   1.21713   0.88199   0.87543   0.99558
   1.98131   1.70277   1.41961   1.96562   1.98121   1.71124   1.38043   1.97154
   1.98197   1.76503   1.33432   1.97457   0.88219

 POLARIZATION FREE ENERGY
                   = -0.2520*Sum-over-k-and-k'(q(k)*q(k')*gamma(k,k'))
                   =  -83.7 kcal*Angstrom*Sum-over-k-and-k'(q(k)*q(k')/f(k,k'))


  Atom   Chemical  Partial  Polarization    Area     G-CDS      G-P +      M     
 number   symbol   charge    free energy                        G-CDS    value
                               (kcal)     (Ang**2)   (kcal)    (kcal)

   1       C          0.02       -0.01        6.92     0.04      0.02      11
   2       C          0.03       -0.05       10.36     0.06      0.01      11
   3       Cl        -0.07        0.03       28.76    -1.21     -1.18      11
   4       Cl        -0.04       -0.02       28.50    -1.20     -1.22      11
   5       Cl        -0.06        0.01       28.90    -1.22     -1.21      11
   6       H          0.12       -0.42        7.97    -0.28     -0.71      11

 CS Contribution                            111.40     8.60      8.60

 Total:               0.00       -0.47      111.40     4.78      4.31

 By element:

 Atomic #  1  Polarization:   -0.42  CDS:   -0.28  Total:   -0.71 kcal
 Atomic #  6  Polarization:   -0.06  CDS:    0.10  Total:    0.03 kcal
 Atomic # 17  Polarization:    0.02  CDS:   -3.63  Total:   -3.61 kcal
 Total CS contribution                       8.60  Total:    8.60 kcal

 Total:                       -0.47         -2.86           -3.33 kcal

 *  trichloroethene in cyclohexane using SM5.2R/MNDO//HF/MIDI!
  Comment

 1SCF run. The solvation energy has been calculated at the input geometry.     
 If that was an optimized gas-phase geometry, the result may be denoted SM5.2R.
 If the input geometry was not an optimized gas-phase geometry,
 the result should be labeled as a non-optimized SM5.2 calculation.

    This is a breakdown of the solvation energy calculated
    without geometric relaxation in solution:


 (0) E-EN(g) gas-phase electronic-nuclear energy                      0.000 kcal

    This is a breakdown of the true solvation energy:

 (1) E-EN(s) electronic-nuclear energy of solute                     -4.678 kcal
 (2) G-P(s) polarization free energy of solvation                    -0.469 kcal
 (3) G-ENP(s) elect.-nuc.-pol. free energy of system = (1) + (2)     -5.147 kcal
 (4) G-CDS(s) cavity-dispersion-solvent structure free energy        -2.864 kcal
 (5) G-P-CDS(s) = G-P(s) + G-CDS(s) = (2) + (4)                      -3.333 kcal
 (6) G-S(s) free energy of system = (1) + (5)                        -8.011 kcal
 (7) DeltaE-EN(s) elect.-nuc. reorganization energy of solute        -4.678 kcal
     (7) = (1) - (0)
 (8) DeltaG-ENP(s) elect.-nuc.-pol. free energy of solvation         -5.147 kcal
     (8) = (3) - (0)
 (9) DeltaG-S(s) free energy of solvation                            -8.011 kcal
     (9) = (6) - (0) = (5) + (7)

     FULL COMPUTATION TIME :      0.03 SECONDS
 Process Info: 0.2u 0.3s 0:01 48%

	Parameters for the specified solvent. This will appear only for named organic solvents (SOLVNT='`name`').
	The solvation energy is directly included in the heat of formation and total energy.
	Table of the atom-by-atom solvent-accessible surface area and the atom-by-atom solvation free energy. This output can be suppressed by specifying AMSPRNT=0.
	Summary information about the solvation calculation including the total solvation free energy.

^[29] Gregory D. Hawkins, Christopher J. Cramer, Donald G. Truhlar. A Universal Quantum Mechanical Model for Solvation Free Energies Based on Gas-Phase Geometries. J. Phys. Chem. B 1998, 102, 3257-3271.

^[30] P.K. Das, D.W. Dockter, D.R. Fahey, D.E. Lauffer, G.D. Hawkins, J. Li, T. Zhu, C.J. Cramer, Donald G. Truhlar, S. Dapprich, R.D.J. Froese, M.C. Holthausen, Z. Liu, K. Mogi, S. Vyboishchikov, D.G. Musaev, K. Morokuma. Transition State Modeling for Catalysis American Chemical Society Symposium Series Volume 721 D.G. Truhlar and K. Morokuma, eds. Washington, DC: 1999, 208-224.

^[31] Derek M. Dolney, Gregory D. Hawkins, Paul Winget, Daniel A. Liotard, Christopher J. Cramer, Donald G. Truhlar. A Universal Solvation Model Based on the Conductor-Like Screening Model. J. Comput. Chem. 2000, 21, 340.


COSMO Solvation Model		Package Administration
Copyright © 1994, 1997, 2004, Semichem, Inc. All rights reserved.

14

AMSOL Model Module

Introduction

The SM5.2R Model

Notation:

The SM5.2 Model

The SM5CR Model

Notation:

The SM5C Model

AMSOL Dedicated Keywords

AMSOL Output

Example Calculation

Input File (amsol_methods/sm52r_cyclohexane.dat) :

Archive File (amsol_methods/sm52r_cyclohexane.arc) :

Output File (amsol_methods/sm52r_cyclohexane.out) :

Input File (`amsol_methods/sm52r_cyclohexane.dat`) :

Archive File (`amsol_methods/sm52r_cyclohexane.arc`) :

Output File (`amsol_methods/sm52r_cyclohexane.out`) :