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SMITH3 generates efficient code for CASPT2 nuclear gradient (and beyond)
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qsimulate-open/smith3
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* To configure please do the following: > aclocal > autoconf > autoheader > automake -a > > mkdir obj > cd obj > ../configure CXXFLAGS=-std=c++11 > > make -j * If you want to test subsets of equations, please modify src/prep/generate_main.cc and do > obj/prep/Prep > src/main.cc * The python directory includes python scripts that split files into smaller files (used in BAGEL) * The development of this program has been supported by DOE Basic Energy Sciences (DE-FG02-13ER16398)
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SMITH3 generates efficient code for CASPT2 nuclear gradient (and beyond)
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