Help for DeFT work?
I'm a graduate student majoring in computational chemistry. I'm using
the DeFT program to calculate properties of some molecular systems.
I've compiled the DeFT in both SGI and PC-LINUX boxes and tested with
a simple di-water system. Surprisingly, I've found the energy of the
system increases during the optimization process. I included my input
file in this mail, and the bases I used were copied from DGauss basis
sets in OSC.
The input file is:
o 1 0.9758
h 2 0.9898 1 105.1993
o 3 1.8913 2 174.9816 1 180.000
h 4 0.9779 3 107.4788 2 -56.6743
h 4 0.9779 3 107.4788 2 56.6743
runtype start opti
Can someone kindly tell me where I've made the mistake?
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