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Displaying 25 results for: Xiongyan21 Posts
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QMD to simulate time-resolved IR
Started By : Xiongyan21
4 101 Apr 15th 9:41 pm
Xiongyan21
Running NWChem
Possible to restart CCSD or CCSDT TCE calculations?
Started By : Ultra
3 55 Apr 3rd 5:48 pm
Xiongyan21
Running NWChem
Is it the print level that causes different outputs of qmd_tddft and qmd_tddft_h2o_svr
Started By : Xiongyan21
2 143 Apr 1st 6:46 am
Xiongyan21
NWChem functionality
ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz
Started By : Xiongyan21
11 1008 Mar 10th 8:57 am
Xiongyan21
Running NWChem
Can this vibrational analysis be accepted as for a geometry optimization stationary point?
Started By : Xiongyan21
3 111 Mar 4th 9:18 pm
Xiongyan21
Running NWChem
TCE gives different energies compared to non-TCE CC calculations
Started By : Stephenyuwono
1 54 Feb 24th 2:36 am
Xiongyan21
Running NWChem
What is the keyword in NWCHEM to calculate reorganization energies
Started By : Xiongyan21
4 227 Feb 8th 10:19 pm
Xiongyan21
NWChem functionality
An error with CCSD(T)/CCPVQZ Single point energy through TCE
Started By : Aja134
1 88 Feb 6th 1:58 am
Xiongyan21
Running NWChem
IPCCSD
Started By : Faklerus
8 480 Jan 29th 6:18 pm
Xiongyan21
Running NWChem
CCSDT calculation of F2 at twice equilibrium distance cannot converge
Started By : Xiongyan21
4 151 Jan 18th 8:53 am
Xiongyan21
Running NWChem
How to generate an output file during a parallel run on MAC OS X
Started By : Xiongyan21
3 1122 Jan 14th 1:47 am
Dkumar.rav
Running NWChem
run ccsdt error
Started By : Yangli12
7 432 Jan 13th 10:05 pm
Xiongyan21
Running NWChem
*
Started By : Isabelleapo
4 325 Jan 12th 7:13 am
Xiongyan21
Running NWChem
Which keyword let qmmm_freq.nw restart?
Started By : Xiongyan21
2 88 Jan 8th 11:14 am
Edoapra
Running NWChem
Does NWCHEM need an additional MKL
Started By : Xiongyan21
2 103 Jan 5th 4:41 pm
Xiongyan21
Compiling NWChem
NWChem NMR calculation fails with "get_dia: nga_create failed g_h11 all " error message
Started By : Tatireddy
2 183 Nov 10th 9:55 pm
Xiongyan21
Running NWChem
CREOMSD(T) with 1000 basis functions - recommendations
Started By : Mdsimulationgroup
1 192 Oct 2nd 8:28 pm
Xiongyan21
Running NWChem
COSMO directive failing in NWChem Revision 29289
Started By : Lrdev
3 486 Sep 14th 7:30 pm
Xiongyan21
NWChem functionality
How to get the electronic coupling between two triplet state structures (energy transfer)
Started By : Jtrkiller2018
1 311 Aug 30th 5:34 am
Jtrkiller2018
General Topics
DFT optimized failed and Bad termination exit code 255
Started By : Sophia.sagala
4 327 Aug 20th 10:52 am
Jwkeller
Running NWChem
rt-TDDFT and OCCUP
Started By : Andreas
8 7813 Aug 20th 6:12 am
Xiongyan21
General Topics
DFT: Convergence issue CH4
Started By : Mbarbry
4 304 Jun 25th 5:50 pm
Edoapra
Running NWChem
CCSD(T) Calculation with Quadruple Zeta Basis Set -- Memory Issue
Started By : Srhhh
14 588 Jun 22nd 9:06 pm
Xiongyan21
Running NWChem
tce cuda
Started By : Faklerus
3 336 May 30th 3:49 am
Xiongyan21
Running NWChem
Dummy atoms directive in NWChem
Started By : Neo
6 535 May 10th 11:03 pm
Neo
Running NWChem
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