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

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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

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