On Tue, Mar 18, 2014, Brian Radak wrote:
> > I'm using sqm to do some single point calculations and I have a doubt .
> > Which is the energy unit in sqm? Kcal/mol?
> The default output should be pretty clearly labelled as being in eV or else
> hartree. I don't remember exactly because I always change the verbosity
> setting (I like verbosity = 4) to get other units, including kcal/mol.
I agree with Brian (that the output is pretty clearly labeled),
but kcal/mol seems to be the (mostly) norm at all verbosities. For example,
from $AMBERHOME/AmberTools/test/antechamber/tp/sqm.out.save:
iter sqm energy rms gradient
---- ------------------- -----------------------
xmin 10 25.8220 kcal/mol 1.4768 kcal/(mol*A)
xmin 20 25.6412 kcal/mol 0.0021 kcal/(mol*A)
...
Final MO eigenvalues (eV):
....
Heat of formation = 25.64120691 kcal/mol ( 1.11188617 eV)
Total SCF energy = -24093.92306675 kcal/mol ( -1044.79090528 eV)
Electronic energy = -97055.68784514 kcal/mol ( -4208.65044209 eV)
Core-core repulsion = 72961.76477839 kcal/mol ( 3163.85953681 eV)
In fact, we'd need to know more details from the original poster about what
the confusion is. As Amber outputs go, the sqm output seems pretty clear.
...dac
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Received on Tue Mar 18 2014 - 08:30:03 PDT
