Modular Quantum Chemistry Project
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Introduction
What is MQCP?
What does MQCP try to accomplish?
How to accomplish it?
What is Module?
Why MQCP is so exciting?
How to create Modules?
How can I use/contribute?
Who are we?
For contributors
For Contributors
The List of MQCP Datatypes
For users
The List of MQCP Modules
Workflows using Modules
Understanding MRSF-TDDFT Theory
Understanding REKS Theory
Quantum Chemistry in Action
Band Structure
Dyson’s Orbitals
Minimum Energy Path by geodesic interpolation
Nucleus Independent Chemical Shift (NICS) calculation using Dalton Package
Maximum Overlap Method (MOM) calculation
LR-TDDFT calculation
Delta-CR-EOMCC(2,3) calculation
CASSCF calculation
XMCQDPT2 calculation
MRMP2 calculation
Conical Intersection optimization
Non-adiabatic molecular dynamics (NAMD) simulaion
Singlet Ground State Optimization
Triplet Ground State Optimization
Singlet Ground State Optimization Imposing C2V Symmetry
Triplet Ground State Optimization Imposing C2V Symmetry
Ground State Optimization
Three State Conical Intersection (TCI) Optimization
MRSF-TDDFT Examples using Ethylene
Ethylene S
0
optimization
Ethylene tw-pyr S
1
/S
0
Conical Intersecrion (CI)
Ethylene S
0
minimum vibrations
Ethylene {CI (S
1
/S
0
) - S
0
min
} MEP using geodesic interpolation
Modular Quantum Chemistry Project
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