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
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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