I read on the G09 website that ADMP is equivalent to BOMD (Born-Oppenheimer MD) simulation. But it is unclear to me, how to perform it. Is there ant keyword? Can we do it using GaussView?
Dear Shardul Vadalkar,
Please read the following reference.
https://gaussian.com/admp/
After studying the example of the dissociation of H2CO, you can understand how to perform ADMP simulation by using Gaussian software.
Guanghao Qu
Try this Shardul Vadalkar
#p m062x/def2tzvp admp(maxpoint=1000,stepsize=20000,NKE=xxxxxx,fullscf)
IOP(1/44=0,1/82=300,1/81=1,1/80=1000000) test
-maxpoint=1000 means 1000 points
-stepsize=20000 means 2 fs/point which means your calculations will reach 2000 fs and stop.
-NKE=161032 means initial nuclear kinetic energy (100000=0.1 Hartree)
-IOP: read about the 1/44=, 1/82=, 1/81=, and 1/80= in the IOP manual and see if they are suitable for you; you might not need them.
You can also add the temp or others.
Best Wishes
Aqeel
You can refer to the test jobs of Gaussian (498-503, 603, 676) and previous posts in RG.
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