NWChem functionality

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
0 1715 Jun 18th 5:01 pm
Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
0 13620 Dec 14th 2:51 pm
Edoapra

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COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
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Xiongyan21
Processing tools for Gaussian AIMD
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cgmin and occup
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cpsi_data_alloc: out of heap memory 0
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Alankar86
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MCSCF output
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Himadride
NMR calculation for solids(crystals)
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Selected CI from a previous MCSCF computation
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Himadride
RI-MP2 gradients
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CCSD gradients
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Post Hartree-Fock HOMO-LUMO gap
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Indirect Spin-Spin Coupling Tensors
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g-Shift Tensor (in ppm)
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Multipole derivatives in nwchem
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Conformational Searches
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GCP - geometrical counterpoise correction
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Feature request: write entropy to RTDB
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COSMO_Intialize: goem_cart_get_failed.
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Edoapra
Cosmo Initialization
2 3112 Dec 3rd 3:20 pm
Tsenf

Forum >> NWChem's corner >> NWChem functionality
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