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Thread Title	Replies	Views	Last Action	Forum
Third release candidate for NWChem 6.8 available Started By : Edoapra	7	1647	Dec 3rd 4:06 pm Edoapra	General Topics
Official Candidate Release of NWCHEM6.8 cannot be compiled on MAC Started By : Xiongyan21	12	885	Nov 21st 9:47 pm Xiongyan21	Compiling NWChem
CCSD(T) - error for scandium (quartet) energy calculation Started By : Nothez	9	801	Nov 21st 7:32 am Xiongyan21	Running NWChem
Tips for black box scf convergence Started By : Jhs5rjs	3	2187	May 21st 8:56 am Xiongyan21	Running NWChem
CCSD(T) calculation with fraction occupation numbers Started By : Jkr	3	787	Feb 11th 9:50 pm Xiongyan21	Running NWChem
Cannot get RODFT calculations to run. Started By : Ashaw	3	573	Feb 11th 7:31 am Xiongyan21	Running NWChem
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2 Started By : Tsenf	23	7174	Feb 2nd 8:59 am Xiongyan21	NWChem functionality
NWCHEM Cannot Run On the Environment Although It Is Built Started By : Xiongyan21	10	1439	Feb 2nd 7:18 am Xiongyan21	Running NWChem
NWChem is successfully built on mac OS Sierra10.12.3 with GCC6.3.0 and mpich3.2_2. Started By : Xiongyan21	0	741	Feb 2nd 4:06 am Xiongyan21	Compiling NWChem
QA test dft_he2+ fails on macOS Sierra 10.12.2 Started By : Xiongyan21	1	645	Feb 2nd 4:04 am Xiongyan21	Running NWChem
CCSDTLR Not Compiled Error in Example ccsdt_polar_small.nw1 2 Started By : Xiongyan21	28	10730	Sep 21st 3:36 pm Jhammond	Compiling NWChem
CCSD gradients Started By : Mbanck	7	1244	May 29th 2:35 pm Mbanck	NWChem functionality
CCSD geometry optimization on the BSSE corrected surface! Started By : Chemje	7	1008	Apr 1st 9:17 am Chemje	Running NWChem
6.6 cosmo segmentation violation Started By : Ivo	6	1201	Feb 22nd 9:12 am Ivo	Running NWChem
NWChem 6.6: bug in geometry optimization Started By : Edoapra	5	2757	Jan 28th 2:50 pm Edoapra	Feedback
Convergence problem with tiny molecule Started By : Acorreya	5	1698	Dec 12th 1:29 am Xiongyan21	Running NWChem
Apparent bug in MP3 portion of MP4 calculation1 2 Started By : Mernst	17	4698	Dec 5th 8:28 pm Xiongyan21	Running NWChem
Is extraction of dipole moments from real-time TDDFT a Python command?1 2 Started By : Xiongyan21	30	7705	Nov 22nd 8:18 am Mohammad hasan	Running NWChem
Denominator is very low in MRCC Started By : Xiongyan21	1	1000	Nov 13th 2:58 am Xiongyan21	Running NWChem
NWChem 6.6 and 6.5 Can Be Compiled on MAC OS X EI Capitan 10.11 Started By : Xiongyan21	1	1116	Oct 29th 11:13 pm Xiongyan21	Compiling NWChem
Tddft_mxvec20.patch cannot be applied Started By : Xiongyan21	2	883	Oct 23rd 7:12 pm Xiongyan21	Running NWChem
LU failed in BW-MRCC for 4 roots and 4 references Started By : Xiongyan21	2	913	Oct 23rd 6:54 am Xiongyan21	Running NWChem
small Ni cluster convergence Started By : Holyriver6	9	1095	Oct 14th 8:01 pm Xiongyan21	Running NWChem
Increasing number of iterations Started By : Mike792	2	1198	Oct 13th 12:28 am Xiongyan21	Running NWChem
Nwchem6.5 Cannot be Compiled on MAC OS X10.9.5 Started By : Xiongyan21	9	3944	Sep 24th 3:36 am Xiongyan21	Compiling NWChem
Is the following combination of env. variables required on MAC OS 10.10.3 When compiled with Python? Started By : Xiongyan21	2	1423	May 10th 12:53 am Xiongyan21	Compiling NWChem
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