Running NWChem

Announcement's Replies Views Last Action
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

Jump to page 1Prev 2527282930313233Next 25Last
Thread Title Replies Views Last Action
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
parallel crash
2 1712 Mar 22nd 3:40 pm
Sollebac
Car-Parinello Run Error
1 1317 Mar 18th 9:26 am
Edoapra
PSPW input for geometry optimization
0 1344 Mar 17th 11:29 am
Aggie2015
"sym_geom_project: sym_center_map is inconsistent with requested accuracy" Error
3 2607 Mar 15th 9:36 am
Mhiranya
XYZ output from Stepper
1 1544 Mar 13th 8:28 am
Edoapra
Geometry optimization with frozen atom
2 1905 Mar 13th 2:32 am
Guillaume
Simulation cell error (posted by Aggie2015)
1 2602 Mar 10th 3:37 pm
Edoapra
Can not run metadynamic using nwchem.6.3.2013-05-28 Maybe a bug
1 1452 Feb 20th 6:07 pm
Lyzhao
PSPW_dplot shifting coordinates
0 1209 Feb 20th 2:09 pm
Nickcc20
MP2 on BlueGene/Q BGP - scaling, crashes and the rest
0 1527 Feb 13th 3:13 am
Cdhogan
How to bring wall time closer to cpu time
2 3107 Feb 12th 2:12 pm
Mlee33
pnga_create_config:ga_set_data:wrong dimension specified
2 2490 Feb 9th 8:19 pm
Kmh603
error on single point unrestricted dft calculation
1 1857 Jan 28th 11:24 am
Edoapra
I get error message 'Numerical result out of range' after 8-9 ours running
2 5923 Jan 26th 7:51 pm
Luisjromero
How to calculate electrostatic potential map?
0 1573 Jan 26th 7:45 pm
Luisjromero

Forum >> NWChem's corner >> Running NWChem
Jump to page 1Prev 2527282930313233Next 25Last