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
a molpro CCSD(t) calculation with BSSE correction and bond function input file to nwchem input	5	6418	Feb 7th 10:48 am Bert
tddft	2	2364	Feb 5th 10:16 pm Niri
How to select a geometry for restart	3	3075	Feb 1st 10:58 am Bert
CPU load drops very low	7	3021	Jan 31st 12:57 pm Guest -
MD sample run	1	1613	Jan 26th 4:54 am Guest -
DFT caculation fail to Calculation failed to converge, someone help please	3	4743	Jan 5th 5:40 pm Niri
MA error: MA_init: could not allocate xxxxxxxxxx bytes	5	7330	Dec 27th 12:58 pm Guest -
Bad RI-MP2 correlation energies	1	2047	Dec 22nd 3:51 pm Bert
driver: task_gradient failed	1	6225	Dec 14th 3:45 am Marcindulak
junk files: what are they	3	3745	Dec 5th 8:59 am Marcindulak
using old KS orbitals/densities from previous calculations	3	2842	Dec 2nd 5:27 pm Bert
failed to locate shared region	2	2072	Dec 2nd 5:18 pm Bert
scf: no. of closed-shell electrons is not even!	4	4778	Nov 24th 7:57 am Marcindulak
Question on running NWCHem	4	2381	Nov 24th 1:13 am Guest -
Can NWChem print Fock Matrix corresponding to an input Density Matrix	1	2286	Nov 23rd 9:38 am Niri
Error?: CAMB3LYP and LC-DFT functionals within the spin-unrestricted TDDFT	2	4093	Nov 22nd 5:44 am Guest -
Grid for exchange-correlation functionals	2	3441	Nov 19th 1:42 am Neil
Symmetry fudging and degeneracy	1	3092	Nov 11th 2:29 pm Bert
How to optimize unit cell and geometry using CAM-B3LYP with periodic boundary conditions?	1	2622	Nov 11th 2:25 pm Bert
error during calculation of spin-spin coupling	1	2245	Nov 8th 9:52 am Bert
NWChem 6.0 release - QA test issues	0	1770	Nov 4th 1:49 am Guest -
file_prefix: insufficient space 30 error.	2	2652	Nov 3rd 4:36 am Davis68
SCF convergence for post SCF calculations	1	2777	Nov 2nd 3:07 pm Bert
How to do an unrestrained dft calculation	1	2500	Oct 31st 9:55 am Guest -
Unresolved atom types in fragment	0	2784	Oct 21st 12:41 pm Guest -

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