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
tce_c2_offs: MA problem
3 2102 May 21st 6:11 am
Vladimir
large basis set and printing MO
1 2870 May 13th 2:09 pm
Edoapra
Geometry optimization of Hydronium ion
2 4187 May 12th 2:55 pm
Emh
error while running code to dertermine energy between 2 non-bonded atoms
2 1865 May 9th 2:52 am
Neo
particle mesh ewald (PME) in MD module
0 1825 May 1st 3:05 pm
Tpirojsi
Convergence assumed when restarting with altered bq block
7 2952 Apr 30th 9:07 am
Twk
DFT-SIC: OEP calculations dont converge
3 1961 Apr 29th 6:50 am
Meffyx
Recognizes argument and quits
3 1255 Apr 28th 10:56 am
Edoapra
Homolytic dissociation of singlet lithium dimer
1 2346 Apr 28th 10:52 am
Edoapra
DFT calculation on spin-orbit couplings: Insufficient memory in ecp_int2
6 2353 Apr 25th 5:18 am
DanielaT
spherical basis set causes segmentation violation error?
4 1800 Apr 21st 5:03 pm
Edoapra
How to print the center of charge?
2 1399 Apr 17th 8:41 am
Huub
Calculation of spring constraint energy
2 1559 Apr 15th 2:00 pm
Exbuhe
Error: Python input_parse with "spring bond" constraint
6 2087 Apr 15th 5:13 am
Exbuhe
Molecular dynamics example
2 4263 Apr 14th 9:52 pm
Fariba4
Question about the spin-orbital coupling in DFT.
0 1736 Apr 14th 7:03 pm
Ylniu
convergence issue in CPHF: lkain
1 1702 Apr 14th 1:04 pm
Leboss
convergence issue in CPHF: lkain
0 1230 Apr 14th 1:01 pm
Leboss
Question about the Deallocation function in Memory Allocator.
1 1594 Apr 14th 9:47 am
Edoapra
Water and gas phase environment
2 1407 Apr 13th 4:37 am
PRASH KUR
error: Segmentation fault.
7 4686 Apr 11th 6:35 pm
Frank.ramirez
Error generating Au pseudopotentials
0 1386 Apr 10th 3:53 am
Atzh
Question about flipping of molecular orbital coefficients in DFT.
2 1923 Apr 10th 3:11 am
Ylniu
movecs_fragment: open shell mismatch
1 2739 Apr 9th 12:07 am
Huub
TCE Frequencies calculation
1 1789 Apr 8th 11:51 pm
Huub
MCSCF calculation of a lithium triplet dimer (edited on April 7th)
1 2968 Apr 8th 11:40 pm
Huub

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