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bse.pnl.gov replaced by www.basissetexchange.org. BSE forum closed
Started By : Edoapra
0 3342 Jun 7th 4:53 pm
Edoapra
Locked Sticky: NWChem 6.8 available for dowload
Started By : Edoapra
0 5424 Dec 14th 2:51 pm
Edoapra

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Thread Title Replies Views Last Action
Molecular dynamics example
Started By : Diegoarmino
2 3908 Apr 14th 9:52 pm
Fariba4
Question about the spin-orbital coupling in DFT.
Started By : Ylniu
0 1550 Apr 14th 7:03 pm
Ylniu
convergence issue in CPHF: lkain
Started By : Leboss
1 1488 Apr 14th 1:04 pm
Leboss
convergence issue in CPHF: lkain
Started By : Leboss
0 1116 Apr 14th 1:01 pm
Leboss
Question about the Deallocation function in Memory Allocator.
Started By : Ylniu
1 1420 Apr 14th 9:47 am
Edoapra
Water and gas phase environment
Started By : Prash kur
2 1219 Apr 13th 4:37 am
PRASH KUR
error: Segmentation fault.
Started By : Frank.ramirez
7 4283 Apr 11th 6:35 pm
Frank.ramirez
Error generating Au pseudopotentials
Started By : Atzh
0 1309 Apr 10th 3:53 am
Atzh
Question about flipping of molecular orbital coefficients in DFT.
Started By : Ylniu
2 1688 Apr 10th 3:11 am
Ylniu
movecs_fragment: open shell mismatch
Started By : ThomasNiehaus
1 2468 Apr 9th 12:07 am
Huub
TCE Frequencies calculation
Started By : Hansly
1 1568 Apr 8th 11:51 pm
Huub
MCSCF calculation of a lithium triplet dimer (edited on April 7th)
Started By : Kmh603
1 2669 Apr 8th 11:40 pm
Huub
error related to the specified geometry
Started By : Glabcher
1 2773 Apr 2nd 10:37 am
Niri
parallel crash
Started By : Sollebac
2 1548 Mar 22nd 3:40 pm
Sollebac
Car-Parinello Run Error
Started By : AdmiralCiprian
1 1202 Mar 18th 9:26 am
Edoapra
PSPW input for geometry optimization
Started By : Aggie2015
0 1198 Mar 17th 11:29 am
Aggie2015
"sym_geom_project: sym_center_map is inconsistent with requested accuracy" Error
Started By : Mhiranya
3 2311 Mar 15th 9:36 am
Mhiranya
XYZ output from Stepper
Started By : Holyone2
1 1407 Mar 13th 8:28 am
Edoapra
Geometry optimization with frozen atom
Started By : Guillaume
2 1719 Mar 13th 2:32 am
Guillaume
Simulation cell error (posted by Aggie2015)
Started By : Edoapra
1 2263 Mar 10th 3:37 pm
Edoapra
Can not run metadynamic using nwchem.6.3.2013-05-28 Maybe a bug
Started By : Lyzhao
1 1323 Feb 20th 6:07 pm
Lyzhao
PSPW_dplot shifting coordinates
Started By : Nickcc20
0 987 Feb 20th 2:09 pm
Nickcc20
MP2 on BlueGene/Q BGP - scaling, crashes and the rest
Started By : Cdhogan
0 1420 Feb 13th 3:13 am
Cdhogan
How to bring wall time closer to cpu time
Started By : Sergei
2 2798 Feb 12th 2:12 pm
Mlee33
pnga_create_config:ga_set_data:wrong dimension specified
Started By : Kmh603
2 2316 Feb 9th 8:19 pm
Kmh603

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