General Topics

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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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DFT-D3 and CGMIN option
 1 1894 Apr 8th 1:13 pm
Huub
Fermi level relative to ...?
 0 1898 Apr 8th 6:42 am
Davisneale
How do I post messages containing code?
 1 1815 Mar 26th 8:59 am
Bert
ET module
 3 2018 Mar 8th 12:51 pm
Bert
which graphic tools should I choose for the output result of NWchem?
 10 9921 Mar 7th 3:06 am
P99
post installation problem "0:0:ga_orthog: hard zero:: 1 and ARMCI DASSERT fail. armci.c:ARMCI_Error
 10 4299 Mar 6th 11:42 am
Huub
NWChem on BlueGene/Q systems, especially Cineca FERMI
 1 2023 Mar 5th 9:35 am
Bert
InF3 geometry
 1 1947 Feb 25th 11:28 am
Bert
optimization failed
 1 2215 Feb 25th 11:25 am
Edoapra
Segmentation fault
 2 2694 Feb 25th 11:02 am
Edoapra
ARMCI DASSERT fails when running NWCHEM on 512 cores
 1 2041 Feb 19th 11:53 am
Edoapra
NWChem GPU Modules
 3 3004 Feb 12th 3:45 pm
Edoapra
How to setup "ecp"?
 1 2565 Feb 8th 11:09 am
Edoapra
Lower energy with larger basis set
 1 2916 Jan 21st 10:33 am
Bert
Fractional occupation
 2 2636 Jan 21st 6:23 am
Vhs
O3LYP and LC-wPBE give different results from G09
 3 5134 Jan 17th 1:42 am
Beulahsu
Band structure - bad Brillouin zone
 4 3943 Jan 11th 3:40 am
Pecsabi
dynamical reaction coordinate
 1 2295 Dec 17th 6:08 pm
Bert
Charge density map problem
 1 2526 Dec 17th 12:24 pm
Bert
Grid file results question
 2 2985 Nov 30th 11:09 am
Huub
Grid number question
 1 1995 Nov 30th 2:24 am
Lmyiop
ESP module source code questions
 2 2690 Nov 29th 10:41 am
Huub
NWCHEM esp plt file format
 1 2347 Nov 28th 10:32 am
Bert
Convert the nwchem ESP plt file to the Gaussian cube file
 1 2223 Nov 28th 10:27 am
Bert
the charge could set to be minus value?
 1 1500 Nov 26th 10:24 am
Bert

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