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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data distribution and work distribution
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Oleandro
NBO functionality
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Mpol
mkccsd geometry optimization
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Vladimir
NWPW calculation for Mg 2+
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Btam125
Parameters extraction from NWChem output
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KhunWasut
How to get One- and Two-particle density matrices out of non-MCSCF calculations?
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Jhammond
One electron overlap integrals
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ATenderholt
COOP Diagram
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Kperkins
dispersion-corrected plane-wave dft
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Ivo
BSSE calculation query
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Neo
Does the NWCHEM support 'Hybrid coupled cluster methods based on the split virtual orbitals'?
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Vladimir
COSMO output questions
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Seunmesele
2EORB in Mk-MRCCSD
2 2064 Dec 7th 7:46 am
Vladimir
Partial Occupancy NWPW Calculation
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Kperkins
How to create Dummy centres with a grid but no basis
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Edoapra
Build as Shared Library
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David M. Rogers
Real time propagation with atomic basis
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PZJuly
Natural Orbital Analysis from mp2nos
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David M. Rogers
RESP2 charges
1 2512 Sep 19th 2:07 pm
P99
Radial integration
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Bob79
geometry optimization
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Vitoversace
fractional number of electrons with HF
9 2505 Jul 17th 7:56 pm
Nazarov
about dplot functionality in a rt-tddft job
0 1402 Jul 17th 5:36 am
Abagg
"number of contraction max"
1 1690 Jul 16th 4:13 pm
Edoapra
2d Materials
0 1614 Jul 10th 4:56 am
Chuard
Mo overlap.
1 2259 Jul 1st 6:57 pm
Huub

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