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Second Official Candidate Release of NWCHEM6.8 cannot be compiled on Ubuntu17.10
Started By : Xiongyan21
8 2404 Dec 6th 5:15 am
Xiongyan21
Compiling NWChem
Third release candidate for NWChem 6.8 available
Started By : Edoapra
7 2847 Dec 3rd 3:06 pm
Edoapra
General Topics
Official Candidate Release of NWCHEM6.8 cannot be compiled on MAC
Started By : Xiongyan21
12 1726 Nov 21st 8:47 pm
Xiongyan21
Compiling NWChem
CCSD(T) - error for scandium (quartet) energy calculation
Started By : Nothez
9 1531 Nov 21st 6:32 am
Xiongyan21
Running NWChem
Tips for black box scf convergence
Started By : Jhs5rjs
3 3121 May 21st 7:56 am
Xiongyan21
Running NWChem
CCSD(T) calculation with fraction occupation numbers
Started By : Jkr
3 1193 Feb 11th 8:50 pm
Xiongyan21
Running NWChem
Cannot get RODFT calculations to run.
Started By : Ashaw
3 881 Feb 11th 6:31 am
Xiongyan21
Running NWChem
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
Started By : Tsenf
23 10048 Feb 2nd 7:59 am
Xiongyan21
NWChem functionality
NWCHEM Cannot Run On the Environment Although It Is Built
Started By : Xiongyan21
10 2022 Feb 2nd 6:18 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 1084 Feb 2nd 3:06 am
Xiongyan21
Compiling NWChem
QA test dft_he2+ fails on macOS Sierra 10.12.2
Started By : Xiongyan21
1 932 Feb 2nd 3:04 am
Xiongyan21
Running NWChem
CCSDTLR Not Compiled Error in Example ccsdt_polar_small.nw1 2
Started By : Xiongyan21
28 13170 Sep 21st 2:36 pm
Jhammond
Compiling NWChem
CCSD gradients
Started By : Mbanck
7 1759 May 29th 1:35 pm
Mbanck
NWChem functionality
CCSD geometry optimization on the BSSE corrected surface!
Started By : Chemje
7 1475 Apr 1st 8:17 am
Chemje
Running NWChem
6.6 cosmo segmentation violation
Started By : Ivo
6 1625 Feb 22nd 8:12 am
Ivo
Running NWChem
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
5 3689 Jan 28th 1:50 pm
Edoapra
Feedback
Convergence problem with tiny molecule
Started By : Acorreya
5 2152 Dec 12th 12:29 am
Xiongyan21
Running NWChem
Apparent bug in MP3 portion of MP4 calculation1 2
Started By : Mernst
17 6532 Dec 5th 7:28 pm
Xiongyan21
Running NWChem
Is extraction of dipole moments from real-time TDDFT a Python command?1 2
Started By : Xiongyan21
30 10006 Nov 22nd 7:18 am
Mohammad hasan
Running NWChem
Denominator is very low in MRCC
Started By : Xiongyan21
1 1326 Nov 13th 1:58 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 1373 Oct 29th 10:13 pm
Xiongyan21
Compiling NWChem
Tddft_mxvec20.patch cannot be applied
Started By : Xiongyan21
2 1152 Oct 23rd 6:12 pm
Xiongyan21
Running NWChem
LU failed in BW-MRCC for 4 roots and 4 references
Started By : Xiongyan21
2 1120 Oct 23rd 5:54 am
Xiongyan21
Running NWChem
small Ni cluster convergence
Started By : Holyriver6
9 1485 Oct 14th 7:01 pm
Xiongyan21
Running NWChem
Increasing number of iterations
Started By : Mike792
2 1784 Oct 12th 11:28 pm
Xiongyan21
Running NWChem
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