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jaimergp
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easymecp
Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian
MIT License
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working on pbs server
#6
Rz-almi
closed
3 years ago
0
Effective Hessian
#5
Kr0n0ss
opened
3 years ago
2
CASSCF
#4
Jroque10
closed
3 years ago
7
Support for Windows
#3
jaimergp
opened
5 years ago
0
Uncouple compilation for systems where gfortran/ifort is not available
#2
jaimergp
opened
6 years ago
3
Auto-detect energy parser depending on chosen level of theory
#1
jaimergp
opened
6 years ago
0