NWChem functionality

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Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups
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Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload
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Edoapra

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Roothaan equation (F*C = S*C*E)
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Cartesian gaussian funcations and pure spherical harmonics
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overlap matrix of atomic orbitals
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extracting MOs from .movecs file
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TDDFT plots
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initial orbital guess for MCSCF in NEB calculation
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pressure in thermo calculations
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Plot atomic orbitals
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Spherical vs cartesian basis sets
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A question about MP2 energy gradient
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OLYP method
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Is there an RTDB call to get the coordinates from the input file?
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BAND GAP
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tr_tddft and plotting
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hyperfine parameters in nwpw
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Off-diagonal Dipole Moment Elements betwen Excited States
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Point-Charge--Freq
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Orbitals of a molecule enclosed by charged points
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CASPT2 methode for nwchem
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COSMO surface and volume
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extract localized orbitals
5 3357 Mar 21st 12:54 am
Boulange

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