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
Erros calculating the raman spectra	1	2024	Jun 6th 1:30 pm Alarcj
orbital energy for pspw calculations	0	1024	Jun 3rd 2:15 pm Xw213
Problem with frozen atoms	1	1396	May 31st 9:45 am Bylaska
HF1D: Insufficient scratch space	2	1247	May 13th 6:17 am Logsdail
Spin-orbit parameters	0	821	May 6th 12:15 pm SP
Bismuth's CRENBL ECP potential do not match with people-clarkson website.	0	694	May 2nd 2:39 pm SP
Polyacetylene: Singularity in Pulay matrix. Error and Fock matrices removed	2	1157	Apr 29th 5:47 pm Alarcj
Another Raman question - WARNING: CPKS procedure is NOT converged	0	963	Apr 29th 5:44 pm Alarcj
bad gga	0	797	Apr 29th 4:38 pm Godzilla
Error: geom_verify_coords failed	0	1611	Apr 29th 2:28 pm Zahrt
Making movies with rasmolmovie	1	1346	Apr 25th 12:00 pm Edoapra
Raman and vibrational modes	1	1568	Apr 25th 11:52 am Edoapra
How to read the eigenvalues from the output?	0	1085	Apr 24th 10:01 pm Raul l
Performance of NWCHEM-6.5	0	883	Apr 21st 9:44 pm Makhyoun
Expectation value of S2	0	1418	Apr 15th 7:26 am Rasmus
Non-convergence of iterative solution of linear equations ("lkain: not converged")	4	1110	Apr 11th 2:33 am Logsdail
MCSCF problem (cannot create CI vector)	0	1020	Apr 3rd 7:15 pm Nesquik91
CCSD geometry optimization on the BSSE corrected surface!	7	1676	Apr 1st 9:17 am Chemje
error running nwchem_openmpi in parallel	2	10334	Mar 31st 1:34 am Rasmus
BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES	3	10628	Mar 30th 1:19 pm Edoapra
Excited state geometry optimization	0	964	Mar 25th 1:19 pm Amir physicalchemist
Frequency problem!!!!!!!!!!!	1	1239	Mar 24th 10:07 am Sean
Concatenating input files changes the Electron Transfer Coupling Energy	0	1060	Mar 21st 11:10 am Tkemper
Minnesota density functionals crash w/NWXC and shielding properties	1	2243	Mar 16th 6:43 pm Edoapra
Problem with numerical frequency calculation	2	2775	Mar 16th 2:56 pm Olanky
XC functionals in PSPW	0	971	Mar 16th 1:16 pm Godzilla

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