Example: PCM solvents

This example calculates HCl without solvation and with the GOUDA polarizable continuum model. It demonstrates the solvent names and molecular formulas accepted by the PCM Solvent input.

Download Solvents.run

#! /bin/sh

export NSCM=1

AMS_JOBNAME=NoSolv $AMSBIN/ams <<eor
System
  atoms
     H    0.000000     0.000000    0.000000
     Cl   1.304188     0.000000    0.000000
  end
end

Task SinglePoint

engine GOUDA
  XCFunctional PBE
  Basis
    Type def2-svp
    FitType def2-universal-jkfit
    GuessType minao-1
  End
  XCGridLevel 3
endengine

eor


for solvent in AceticAcid Acetone Acetonitrile Ammonia Aniline Benzene BenzylAlcohol Bromoform \
               Butanol isoButanol tertButanol CarbonDisulfide CarbonTetrachloride Chloroform Cyclohexane \
               Cyclohexanone Dichlorobenzene DiethylEther Dioxane DMFA DMSO Ethanol EthylAcetate \
               Dichloroethane EthyleneGlycol Formamide FormicAcid Glycerol HexamethylPhosphoramide \
               Hexane Hydrazine Methanol MethylEthylKetone Dichloromethane Methylformamide Methypyrrolidinone \
               Nitrobenzene Nitrogen Nitromethane PhosphorylChloride IsoPropanol Pyridine Sulfolane \
               Tetrahydrofuran Toluene Triethylamine TrifluoroaceticAcid Water \
               CH3COOH CH3COCH3 CH3CN NH3 C6H5NH2 C6H6 C6H5CH2OH CHBr3 C4H9OH '(CH3)2CHCH2OH' '(CH3)3COH' \
               CS2 CCl4 CHCl3 C6H12 C6H10O C6H4Cl2 '(CH3CH2)2O' C4H8O2 '(CH3)2NCHO' '(CH3)2SO' \
               CH3CH2OH CH3COOCH2CH3 ClCH2CH2Cl HOCH2CH2OH HCONH2 HCOOH C3H8O3 C6H18N3OP \
               C6H14 N2H4 CH3OH CH3CH2COCH3 CH2Cl2 HCONHCH3 C5H9NO C6H5NO2 N2 CH3NO2 POCl3 \
               '(CH3)2CHOH' C5H5N C4H8SO2 C4H8O C6H5CH3 '(CH3CH2)3N' CF3COOH H2O;
               do


AMS_JOBNAME=$solvent $AMSBIN/ams <<eor
System
  symmetrize
  atoms
     H    0.000000     0.000000    0.000000
     Cl   1.304188     0.000000    0.000000
  end
end

Task SinglePoint

Engine GOUDA
  XCFunctional PBE
  Basis
    Type def2-svp
    FitType def2-universal-jkfit
    GuessType minao-1
  End
  XCGridLevel 3
  PCM
    Solvent $solvent
  End
endengine

eor

done