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
Quantum computing bare Hamitonian fails for uracil	0	179	Apr 22nd 12:43 am Xiongyan21
CCSD Lambda iteration divergence in open-shell anions	0	181	Apr 21st 4:40 am A-kornev1971
"band_Grsm_list_start:get heap 0" error	1	140	Apr 16th 4:19 pm Edoapra
Freq Calculation Error	1	196	Mar 31st 11:27 am Edoapra
NEB-CI	0	164	Mar 31st 11:16 am Reza
Proper way to restart geometry optimization	1	231	Mar 17th 5:58 pm Edoapra
TCE(CCSD(T)) crash during integral transformation	3	248	Mar 13th 11:26 am Edoapra
Setting Memory by Environment Variables	2	215	Mar 12th 9:04 pm Chiensh
NWChem 7.0 Memory Error "dneadiag: ysyev err.ne.0"	2	231	Mar 12th 5:29 pm Florianj
How to prevent any modification of input geometry	2	275	Feb 25th 2:42 am MoritzBraun
Repeated messages: Unable to open benzene.nw --- appending .nw	2	261	Feb 20th 11:39 pm MoritzBraun
-esp.cube and -esp.cube_eld.cube files	4	431	Feb 10th 11:05 am Edoapra
VSCF crash with "util_jacobi: ierr 1"	2	378	Jan 27th 8:12 am Epj
CPMD mapping error	0	301	Jan 20th 12:52 pm Minia8
convergence issue	0	276	Jan 16th 10:42 am Garfield
Metadynamics with NWChem	3	1916	Jan 13th 12:55 pm Chukwuk
dft_CPHF2_read: failed to open./qmd_props.aoresp_fiao_f1	1	268	Jan 4th 8:35 pm Xiongyan21
QMD to simulate time-resolved IR	5	731	Jan 2nd 9:38 pm Xiongyan21
A question of car-parrinello dynamics	0	248	Dec 27th 4:33 am Miblyf
Is there any possible to run qmd module collaborated with SMD model?	4	506	Dec 13th 6:59 pm Miblyf
How to control maxiter in "task pspw optimize"?	0	272	Dec 10th 5:37 pm Jwkeller
NWPW " program stopped due to: internal error" at Molecular Dipole wrt Center Mass	0	318	Dec 9th 12:56 am Chiensh
ET module (intra-molecular electron transfer coupling calculation)	0	306	Dec 2nd 8:34 pm Nishat
relaxed CCSD density matrix	2	1186	Nov 20th 4:30 pm BogdanRutskoy
dlot with previous movecs	0	398	Nov 7th 3:52 am Marcel

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