Hi,
I wanted to revist this question as the Turbomole output when using DCOSMO-RS is still not 100% clear to me. When I run a calculation with dcosmo-rs for toluene in Turbomole 7.5 using:
$cosmo
$dcosmo_rs file=toluene_25.pot
in the control file, the output is:
==============================================================================
DCOSMO-RS RESULTS
==============================================================================
PARAMETER:
nppa: 1082
nspa: 92
nsph: 32
nps: 3605
npspher: 1224
disex: 10.0000
disex2: 4656.71
rsolv [A]: 1.3000
routf: 0.8500
phsran: 0.0
ampran: 0.10E-04
cavity: closed
epsilon: infinity
refind: 1.300
fepsi: 1.0000000
DCOSMO-RS pot. file: toluene_25.pot
fcrs: 0.4827586
c0 [kcal A**2/mol/e**2]: 1447.2400000
polscal: 1.0000000
number of splines per pot.: 86
data intervals per spline: 3
sum_x_vol [A**3]: 131.8148000
sum_x_area [A**2]: 140.5495000
lambda_3: -0.1506584
T[K]: 298.10
And even though the toluene_25.pot has an entry "epsilon=2.4" the turbomole output suggests a value of epsilon infinity was used.
Does this mean (i) that Turbomole reads the correct value from the pot file just for some reason doesn't print it correctly in the output file, or (ii) even the epsilon value is in the pot file turbomole doesn't read it and the user still manually has to add it to the control file, as you would do for a normal cosmo calculation, and else in the absence of an explicit epsilon value in the control file a value of infinity is used, as again, what would happen for a normal cosmo calculation?
Thanks,
Martijn