From owner-chemistry@ccl.net Tue Feb 7 11:23:01 2012 From: "Edward Holland hollandej^Cardiff.ac.uk" To: CCL Subject: CCL: Acetonitrile PCM in GAMESS Message-Id: <-46256-120207111911-17102-VSuGHVlIiG+LOBqFUxVY6A-$-server.ccl.net> X-Original-From: Edward Holland Content-Type: multipart/alternative; boundary="Apple-Mail=_036DA1CF-C793-4030-9494-605E6C781C0C" Date: Tue, 7 Feb 2012 16:18:57 +0000 Mime-Version: 1.0 (Apple Message framework v1251.1) Sent to CCL by: Edward Holland [hollandej-x-Cardiff.ac.uk] --Apple-Mail=_036DA1CF-C793-4030-9494-605E6C781C0C Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Hi All, I was wondering is anyone had a reference for the physical quantities = required by gamess to run a PCM calculation in acetonitrile. I've copied = the relevant section from the gamess manual below. Thanks for your help Ed Holland --- the next 8 values define the solvent, if SOLVNT=3DINPUT: = =20 = =20 RSOLV =3D the solvent radius, in units Angstrom = =20 EPS =3D the dielectric constant = =20 EPSINF =3D the dielectric constant at infinite frequency. = =20 This value must be given only for RUNTYP=3DTDHF, = =20 if the external field frequency is in the optical = =20 range and the solvent is polar; in this case the = =20 solvent response is described by the electronic = =20 part of its polarization. Hence the value of the = =20 dielectric constant to be used is that evaluated = =20 at infinite frequency, not the static one (EPS). = =20 This value also must be given for TD-DFT/PCM, = =20 when NONEQ is selected in $TDDFT. = =20 For nonpolar solvents, the difference between = =20 the two is almost negligible. = =20 TCE =3D the thermal expansion coefficient, in units 1/K = =20 VMOL =3D the molar volume, in units ml/mol = =20 STEN =3D the surface tension, in units dyne/cm = =20 DSTEN =3D the thermal coefficient of log(STEN) = =20 CMF =3D the cavity microscopic coefficient =20 --Apple-Mail=_036DA1CF-C793-4030-9494-605E6C781C0C Content-Transfer-Encoding: 7bit Content-Type: text/html; charset=us-ascii Hi All,

I was wondering is anyone had a reference for the physical quantities required by gamess to run a PCM calculation in acetonitrile. I've copied the relevant section from the gamess manual below.

Thanks for your help

Ed Holland

--- the next 8 values define the solvent, if SOLVNT=INPUT:                      
                                                                                
RSOLV  = the solvent radius, in units Angstrom                                  
EPS    = the dielectric constant                                                
EPSINF = the dielectric constant at infinite frequency.                         
         This value must be given only for RUNTYP=TDHF,                         
         if the external field frequency is in the optical                      
         range and the solvent is polar; in this case the                       
         solvent response is described by the electronic                        
         part of its polarization.  Hence the value of the                      
         dielectric constant to be used is that evaluated                       
         at infinite frequency, not the static one (EPS).                       
         This value also must be given for TD-DFT/PCM,                          
         when NONEQ is selected in $TDDFT.                                      
         For nonpolar solvents, the difference between                          
         the two is almost negligible.                                          
TCE    = the thermal expansion coefficient, in units 1/K                        
VMOL   = the molar volume, in units ml/mol                                      
STEN   = the surface tension, in units dyne/cm                                  
DSTEN  = the thermal coefficient of log(STEN)                                   
CMF    = the cavity microscopic coefficient

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