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Displaying 25 results for: Xiongyan21 Posts
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Has NWCHEM implemented analytical gradient in UHF TDDFT?
Started By : Xiongyan21
1 68 Oct 31st 10:34 pm
Xiongyan21
General Topics
Can optical rotation calculation with dft use aug-cc-pvdz
Started By : Xiongyan21
1 140 Sep 5th 3:32 pm
Xiongyan21
Running NWChem
Is it possible to run CPMD in the NPT ensemble?
Started By : Florianj
1 572 Sep 5th 1:18 am
Xiongyan21
NWChem functionality
Can NWCHEM search MECP like GAMESS
Started By : Xiongyan21
2 221 Aug 15th 2:50 am
Xiongyan21
Running NWChem
How to get the electronic coupling between two triplet state structures (energy transfer)
Started By : Jtrkiller2018
2 683 Aug 5th 9:04 pm
Xiongyan21
General Topics
Optimization of H2O
Started By : Hong420
2 176 Jul 23rd 5:16 pm
Hong420
Running NWChem
SCF energy of the NWChem sample (H2O)
Started By : Hong420
15 418 Jul 10th 5:31 pm
Hong420
Running NWChem
Estimating influence of spin-orbit effects on reaction energy?
Started By : Frizingtemp
1 245 Jul 5th 8:16 pm
Xiongyan21
General Topics
Calculating oscillator strengths
Started By : Jmk12
2 224 Jul 3rd 9:48 am
Jmk12
Running NWChem
Geometry convergance problems for organometallic compound
Started By : StarkEffect
2 266 Jun 13th 2:29 am
StarkEffect
NWChem functionality
Different CCSD correlation energies between TCE and legacy CCSD code
Started By : Chiensh
2 198 May 29th 7:10 pm
Xiongyan21
Running NWChem
When will the official new version of NWCHEM be released
Started By : Xiongyan21
4 382 May 17th 8:17 pm
Xiongyan21
General Topics
Which input making software can create internals?
Started By : Xiongyan21
1 543 May 6th 10:33 pm
Xiongyan21
General Topics
QMD to simulate time-resolved IR
Started By : Xiongyan21
4 339 Apr 15th 8:41 pm
Xiongyan21
Running NWChem
Possible to restart CCSD or CCSDT TCE calculations?
Started By : Ultra
3 270 Apr 3rd 4:48 pm
Xiongyan21
Running NWChem
Is it the print level that causes different outputs of qmd_tddft and qmd_tddft_h2o_svr
Started By : Xiongyan21
2 389 Apr 1st 5:46 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 1366 Mar 10th 7:57 am
Xiongyan21
Running NWChem
Can this vibrational analysis be accepted as for a geometry optimization stationary point?
Started By : Xiongyan21
3 382 Mar 4th 8:18 pm
Xiongyan21
Running NWChem
TCE gives different energies compared to non-TCE CC calculations
Started By : Stephenyuwono
1 240 Feb 24th 1:36 am
Xiongyan21
Running NWChem
What is the keyword in NWCHEM to calculate reorganization energies
Started By : Xiongyan21
4 475 Feb 8th 9:19 pm
Xiongyan21
NWChem functionality
An error with CCSD(T)/CCPVQZ Single point energy through TCE
Started By : Aja134
1 305 Feb 6th 12:58 am
Xiongyan21
Running NWChem
IPCCSD
Started By : Faklerus
8 718 Jan 29th 5:18 pm
Xiongyan21
Running NWChem
CCSDT calculation of F2 at twice equilibrium distance cannot converge
Started By : Xiongyan21
4 383 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 1977 Jan 14th 12:47 am
Dkumar.rav
Running NWChem
run ccsdt error
Started By : Yangli12
7 688 Jan 13th 9:05 pm
Xiongyan21
Running NWChem
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