File tree Expand file tree Collapse file tree
Expand file tree Collapse file tree Original file line number Diff line number Diff line change @@ -7,11 +7,9 @@ molecular systems by replacing chemically inert part of a system by a set of
77Effective Fragments while performing regular _ ab initio_ calculation on the
88chemically active part [ 1-8] . The LIBEFP library is a full implementation of
99the EFP method. It allows users to easily incorporate EFP support into their
10- favourite quantum chemistry package. LIBEFP is used by many major quantum
11- chemistry packages, such as [ Q-Chem] ( http://www.q-chem.com ) ,
12- [ PSI4] ( http://www.psicode.org ) , [ NWChem] ( http://www.nwchem-sw.org ) ,
13- [ GAMESS] ( http://www.msg.ameslab.gov/GAMESS ) ,
14- [ Molcas] ( https://gitlab.com/Molcas ) , and others.
10+ favourite quantum chemistry package.
11+ LIBEFP is interfaced to [ Q-Chem] ( http://www.q-chem.com ) and
12+ [ PSI4] ( http://www.psicode.org ) for QM/EFP calculations.
1513
1614Detailed description of methods and algorithms can be found in two LIBEFP
1715papers:
You can’t perform that action at this time.
0 commit comments