Hello Thakur,
You shouldn't need to specify your version of Gaussian, the module will
check which version is in your path for you. I believe everyone else is
saying this.
If you are having problems with the method of basis, I'd really suggest
using your own template file (this is well documented). It allows a greater
flexibility in your calculations, e.q. using quadratic convergence for the
self-consistent field.
Also, I have encountered some errors when running Amber 14 with QMMD using
the qm2_extern module, this has to do with the formchk utility behaving
differently than expected. For better or worse I'd modified the module to
simply ignore the return value of formchk.
Here is a complete input file for doing QMMD
&cntrl
imin=0, ntb=0, ig=-1, irest=0,
cut=9999.0,
tempi=0.0, temp0=350,
ntt = 3, gamma_ln = 5.0,
ifqnt=1,
nstlim=2500, dt=0.001,
ntpr=1, ntwx=1, ntwf=1, ifqnt=1
&end
&qmmm
qmmask='10',
qmcharge=-2,
qm_theory='EXTERN',
qmcut=99999
&end
&gau
num_threads=16,
mem=25GB,
use_template=1
&end
Note to change the
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Received on Sat Jan 06 2018 - 15:00:02 PST
