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Displaying 25 results for: Xiongyan21 Posts
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Can optical rotation calculation with dft use aug-cc-pvdz
Started By : Xiongyan21
1 60 Sep 5th 4:32 pm
Xiongyan21
Running NWChem
Is it possible to run CPMD in the NPT ensemble?
Started By : Florianj
1 143 Sep 5th 2:18 am
Xiongyan21
NWChem functionality
Can NWCHEM search MECP like GAMESS
Started By : Xiongyan21
2 185 Aug 15th 3:50 am
Xiongyan21
Running NWChem
How to get the electronic coupling between two triplet state structures (energy transfer)
Started By : Jtrkiller2018
2 577 Aug 5th 10:04 pm
Xiongyan21
General Topics
Optimization of H2O
Started By : Hong420
2 111 Jul 23rd 6:16 pm
Hong420
Running NWChem
SCF energy of the NWChem sample (H2O)
Started By : Hong420
15 336 Jul 10th 6:31 pm
Hong420
Running NWChem
Estimating influence of spin-orbit effects on reaction energy?
Started By : Frizingtemp
1 186 Jul 5th 9:16 pm
Xiongyan21
General Topics
Calculating oscillator strengths
Started By : Jmk12
2 165 Jul 3rd 10:48 am
Jmk12
Running NWChem
Geometry convergance problems for organometallic compound
Started By : StarkEffect
2 196 Jun 13th 3:29 am
StarkEffect
NWChem functionality
Different CCSD correlation energies between TCE and legacy CCSD code
Started By : Chiensh
2 150 May 29th 8:10 pm
Xiongyan21
Running NWChem
When will the official new version of NWCHEM be released
Started By : Xiongyan21
4 292 May 17th 9:17 pm
Xiongyan21
General Topics
Which input making software can create internals?
Started By : Xiongyan21
1 476 May 6th 11:33 pm
Xiongyan21
General Topics
QMD to simulate time-resolved IR
Started By : Xiongyan21
4 281 Apr 15th 9:41 pm
Xiongyan21
Running NWChem
Possible to restart CCSD or CCSDT TCE calculations?
Started By : Ultra
3 211 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
2 323 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 1279 Mar 10th 8:57 am
Xiongyan21
Running NWChem
Can this vibrational analysis be accepted as for a geometry optimization stationary point?
Started By : Xiongyan21
3 304 Mar 4th 9:18 pm
Xiongyan21
Running NWChem
TCE gives different energies compared to non-TCE CC calculations
Started By : Stephenyuwono
1 193 Feb 24th 2:36 am
Xiongyan21
Running NWChem
What is the keyword in NWCHEM to calculate reorganization energies
Started By : Xiongyan21
4 415 Feb 8th 10:19 pm
Xiongyan21
NWChem functionality
An error with CCSD(T)/CCPVQZ Single point energy through TCE
Started By : Aja134
1 231 Feb 6th 1:58 am
Xiongyan21
Running NWChem
IPCCSD
Started By : Faklerus
8 653 Jan 29th 6:18 pm
Xiongyan21
Running NWChem
CCSDT calculation of F2 at twice equilibrium distance cannot converge
Started By : Xiongyan21
4 313 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 1235 Jan 14th 1:47 am
Dkumar.rav
Running NWChem
run ccsdt error
Started By : Yangli12
7 623 Jan 13th 10:05 pm
Xiongyan21
Running NWChem
*
Started By : Isabelleapo
4 514 Jan 12th 7:13 am
Xiongyan21
Running NWChem
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