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Displaying 26 results for: Xiongyan21 Posts
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Tips for black box scf convergence
Started By : Jhs5rjs
3 1785 May 21st 8:56 am
Xiongyan21
Running NWChem
CCSD(T) calculation with fraction occupation numbers
Started By : Jkr
3 712 Feb 11th 9:50 pm
Xiongyan21
Running NWChem
Cannot get RODFT calculations to run.
Started By : Ashaw
3 494 Feb 11th 7:31 am
Xiongyan21
Running NWChem
COSMO-SMD Initialization (regarding solvent accessible surface area)1 2
Started By : Tsenf
23 6546 Feb 2nd 8:59 am
Xiongyan21
NWChem functionality
NWCHEM Cannot Run On the Environment Although It Is Built
Started By : Xiongyan21
10 1247 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
0 680 Feb 2nd 4:06 am
Xiongyan21
Compiling NWChem
QA test dft_he2+ fails on macOS Sierra 10.12.2
Started By : Xiongyan21
1 565 Feb 2nd 4:04 am
Xiongyan21
Running NWChem
CCSDTLR Not Compiled Error in Example ccsdt_polar_small.nw1 2
Started By : Xiongyan21
28 10160 Sep 21st 3:36 pm
Jhammond
Compiling NWChem
CCSD gradients
Started By : Mbanck
7 1135 May 29th 2:35 pm
Mbanck
NWChem functionality
CCSD geometry optimization on the BSSE corrected surface!
Started By : Chemje
7 916 Apr 1st 9:17 am
Chemje
Running NWChem
6.6 cosmo segmentation violation
Started By : Ivo
6 1117 Feb 22nd 9:12 am
Ivo
Running NWChem
NWChem 6.6: bug in geometry optimization
Started By : Edoapra
5 2587 Jan 28th 2:50 pm
Edoapra
Feedback
Convergence problem with tiny molecule
Started By : Acorreya
5 1600 Dec 12th 1:29 am
Xiongyan21
Running NWChem
Apparent bug in MP3 portion of MP4 calculation1 2
Started By : Mernst
17 4352 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 7147 Nov 22nd 8:18 am
Mohammad hasan
Running NWChem
Denominator is very low in MRCC
Started By : Xiongyan21
1 908 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 1051 Oct 29th 11:13 pm
Xiongyan21
Compiling NWChem
Tddft_mxvec20.patch cannot be applied
Started By : Xiongyan21
2 810 Oct 23rd 7:12 pm
Xiongyan21
Running NWChem
LU failed in BW-MRCC for 4 roots and 4 references
Started By : Xiongyan21
2 853 Oct 23rd 6:54 am
Xiongyan21
Running NWChem
small Ni cluster convergence
Started By : Holyriver6
9 1004 Oct 14th 8:01 pm
Xiongyan21
Running NWChem
Increasing number of iterations
Started By : Mike792
2 1091 Oct 13th 12:28 am
Xiongyan21
Running NWChem
Nwchem6.5 Cannot be Compiled on MAC OS X10.9.5
Started By : Xiongyan21
9 3856 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 1361 May 10th 12:53 am
Xiongyan21
Compiling NWChem
Floating Point Exception using shared file IO with TCE
Started By : Mernst
6 2618 May 2nd 2:35 am
Xiongyan21
Running NWChem
Cannot Increase GA Needed for Example ccsdt_polar_small
Started By : Xiongyan21
3 1098 Dec 10th 8:44 am
Jhammond
Running NWChem
EOMCCSDT Calculation Does Not Reach Convergence Criteria
Started By : Xiongyan21
1 1220 Dec 8th 7:10 pm
Xiongyan21
Running NWChem
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