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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Energy component in DFT functionals
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Analytical Excited-State Gradients in Latest Build?
1 1618 Feb 10th 10:30 am
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Constrained DFT (CDFT) with plane wave?
1 2134 Feb 5th 11:35 am
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DPlot output
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C to Fortran via RTDB
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polarizability calculation in nwchem
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Multiple constained DFT
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Mixed Plane Wave and GTO basis sets
1 1975 Jan 21st 6:35 pm
Edoapra
interface to external programs: casino
0 2493 Jan 17th 5:00 am
Fulvio.ciriaco
CR-EOMCCSD(T) correction question
1 2060 Jan 8th 10:34 am
Karol
EOM-CCSD converged to zero excitation energy
2 1763 Jan 6th 8:58 pm
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Extracting from NWChem ouput using python
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Testing for stability solutions.
0 1581 Dec 25th 3:00 am
Viktor
B2PLYP and cgmin
3 2399 Dec 10th 4:44 am
Vincent
analytic 2nds not ready for Becke-97D XC functionals
1 1616 Dec 4th 10:30 am
Edoapra
Updating Python examples:
1 2084 Nov 13th 1:59 pm
Edoapra
Constrained DFT
1 2593 Nov 12th 10:35 am
Edoapra
dispersion correction in plane wave
1 1753 Nov 1st 5:04 pm
Jbaltrus
Vibrational analysis for single atom
2 2474 Nov 1st 3:19 am
Ivo
nwchem external electrostatic field clarifications
0 2349 Oct 24th 11:48 am
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Basis projection
6 3400 Oct 14th 10:27 am
Edoapra
IRC calculations
4 4489 Oct 3rd 3:07 pm
Jbaltrus

Forum >> NWChem's corner >> NWChem functionality
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