Running NWChem

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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
Geometry optimization of Hydronium ion
2 4188 May 12th 2:55 pm
Emh
error while running code to dertermine energy between 2 non-bonded atoms
2 1866 May 9th 2:52 am
Neo
particle mesh ewald (PME) in MD module
0 1826 May 1st 3:05 pm
Tpirojsi
Convergence assumed when restarting with altered bq block
7 2953 Apr 30th 9:07 am
Twk
DFT-SIC: OEP calculations dont converge
3 1962 Apr 29th 6:50 am
Meffyx
Recognizes argument and quits
3 1256 Apr 28th 10:56 am
Edoapra
Homolytic dissociation of singlet lithium dimer
1 2347 Apr 28th 10:52 am
Edoapra
DFT calculation on spin-orbit couplings: Insufficient memory in ecp_int2
6 2354 Apr 25th 5:18 am
DanielaT
spherical basis set causes segmentation violation error?
4 1801 Apr 21st 5:03 pm
Edoapra
How to print the center of charge?
2 1400 Apr 17th 8:41 am
Huub
Calculation of spring constraint energy
2 1560 Apr 15th 2:00 pm
Exbuhe
Error: Python input_parse with "spring bond" constraint
6 2088 Apr 15th 5:13 am
Exbuhe
Molecular dynamics example
2 4264 Apr 14th 9:52 pm
Fariba4
Question about the spin-orbital coupling in DFT.
0 1737 Apr 14th 7:03 pm
Ylniu
convergence issue in CPHF: lkain
1 1703 Apr 14th 1:04 pm
Leboss
convergence issue in CPHF: lkain
0 1231 Apr 14th 1:01 pm
Leboss
Question about the Deallocation function in Memory Allocator.
1 1595 Apr 14th 9:47 am
Edoapra
Water and gas phase environment
2 1408 Apr 13th 4:37 am
PRASH KUR
error: Segmentation fault.
7 4687 Apr 11th 6:35 pm
Frank.ramirez
Error generating Au pseudopotentials
0 1387 Apr 10th 3:53 am
Atzh
Question about flipping of molecular orbital coefficients in DFT.
2 1924 Apr 10th 3:11 am
Ylniu
movecs_fragment: open shell mismatch
1 2740 Apr 9th 12:07 am
Huub
TCE Frequencies calculation
1 1790 Apr 8th 11:51 pm
Huub
MCSCF calculation of a lithium triplet dimer (edited on April 7th)
1 2969 Apr 8th 11:40 pm
Huub
error related to the specified geometry
1 2971 Apr 2nd 10:37 am
Niri

Forum >> NWChem's corner >> Running NWChem
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