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Displaying 25 results for: Xiongyan21 Posts
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What is the keyword in NWCHEM to calculate reorganization energies
Started By : Xiongyan21
4 155 Feb 8th 9:19 pm
Xiongyan21
NWChem functionality
An error with CCSD(T)/CCPVQZ Single point energy through TCE
Started By : Aja134
1 35 Feb 6th 12:58 am
Xiongyan21
Running NWChem
IPCCSD
Started By : Faklerus
8 413 Jan 29th 5:18 pm
Xiongyan21
Running NWChem
CCSDT calculation of F2 at twice equilibrium distance cannot converge
Started By : Xiongyan21
4 95 Jan 18th 7:53 am
Xiongyan21
Running NWChem
How to generate an output file during a parallel run on MAC OS X
Started By : Xiongyan21
3 1085 Jan 14th 12:47 am
Dkumar.rav
Running NWChem
run ccsdt error
Started By : Yangli12
7 376 Jan 13th 9:05 pm
Xiongyan21
Running NWChem
*
Started By : Isabelleapo
4 256 Jan 12th 6:13 am
Xiongyan21
Running NWChem
Which keyword let qmmm_freq.nw restart?
Started By : Xiongyan21
2 45 Jan 8th 10:14 am
Edoapra
Running NWChem
QMD to simulate time-resolved IR
Started By : Xiongyan21
1 52 Jan 7th 9:52 am
Xiongyan21
Running NWChem
Does NWCHEM need an additional MKL
Started By : Xiongyan21
2 55 Jan 5th 3:41 pm
Xiongyan21
Compiling NWChem
Is it the print level that causes different outputs of qmd_tddft and qmd_tddft_h2o_svr
Started By : Xiongyan21
1 92 Dec 21st 7:26 am
Xiongyan21
NWChem functionality
NWChem NMR calculation fails with "get_dia: nga_create failed g_h11 all " error message
Started By : Tatireddy
2 132 Nov 10th 8:55 pm
Xiongyan21
Running NWChem
CREOMSD(T) with 1000 basis functions - recommendations
Started By : Mdsimulationgroup
1 146 Oct 2nd 7:28 pm
Xiongyan21
Running NWChem
COSMO directive failing in NWChem Revision 29289
Started By : Lrdev
3 425 Sep 14th 6:30 pm
Xiongyan21
NWChem functionality
How to get the electronic coupling between two triplet state structures (energy transfer)
Started By : Jtrkiller2018
1 240 Aug 30th 4:34 am
Jtrkiller2018
General Topics
DFT optimized failed and Bad termination exit code 255
Started By : Sophia.sagala
4 267 Aug 20th 9:52 am
Jwkeller
Running NWChem
rt-TDDFT and OCCUP
Started By : Andreas
8 7708 Aug 20th 5:12 am
Xiongyan21
General Topics
DFT: Convergence issue CH4
Started By : Mbarbry
4 254 Jun 25th 4:50 pm
Edoapra
Running NWChem
CCSD(T) Calculation with Quadruple Zeta Basis Set -- Memory Issue
Started By : Srhhh
14 505 Jun 22nd 8:06 pm
Xiongyan21
Running NWChem
tce cuda
Started By : Faklerus
3 285 May 30th 2:49 am
Xiongyan21
Running NWChem
Dummy atoms directive in NWChem
Started By : Neo
6 441 May 10th 10:03 pm
Neo
Running NWChem
Molecular (hyper)polarizability
Started By : Cma46
2 485 May 4th 4:53 pm
Xiongyan21
NWChem functionality
ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz
Started By : Xiongyan21
10 897 Apr 20th 2:12 am
Xiongyan21
Running NWChem
Compilation of NWCHEM6.8 Fails on Ubuntu17.10.2 with MPICH 3.3a2
Started By : Xiongyan21
1 456 Apr 6th 6:23 pm
Xiongyan21
Compiling NWChem
ccsd(t) problem
Started By : Miblyf
6 705 Mar 4th 3:55 pm
Xiongyan21
Running NWChem
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