NWChem Documentation
+
+
+ From NWChem
+ + +NWChem User Documentation
+ +Overview +
+ + + + + + + +- Charge +
- Geometry +
- MP2 +
- Prepare +
- Analysis +
- 1D-RISM +
Potential Energy Surface Analysis +
+- Constraints for Optimization +
- Geometry Optimization (Minimization & Transition State Search) +
- Hessians & Vibrational Frequencies +
- Nudged Elastic Band (NEB) and Zero Temperature String Methods +
Electronic Structure Analysis +
+ + +- Electron Transfer Calculations +
- VSCF +
- Dynamical Nucleation Theory Monte Carlo +
- Correlation consistent Composite Approach (ccCA) +
- Controlling NWChem with Python +
- Interfaces to Other Programs +
Examples +
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