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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Thread Title Replies Views Last Action
molecular orbitals conversion from .movecs to .txt
 2 3055 May 13th 7:51 am
Wl
optimization in DFT-D3
 3 4146 May 7th 12:13 pm
Bert
NWChem 7 to be released soon?
 1 1847 May 6th 2:46 pm
Jean
VSCF PES for a linear molecule
 2 2317 May 3rd 12:13 am
Andrewb
pspw_dplot
 2 1707 May 2nd 4:16 pm
Makhyoun
Error in input file:
 1 1654 Apr 30th 9:07 am
Bert
doubts in input file: error atomscf
 1 2945 Apr 30th 9:05 am
Bert
Relativistic basis
 1 1755 Apr 30th 9:00 am
Bert
how to output wavefunctions
 1 2086 Apr 22nd 3:22 pm
Bert
units for plane wave cutoffs
 1 1741 Apr 22nd 8:05 am
Ajpalace
Memory Problem in TDDFT Calculation using NWChem 6.1.1
 8 6195 Apr 19th 1:46 am
Davide68
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

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