|
Projecting existing def2-SVP into def2-TZVP without redoing def2-SVP
|
|
4
|
572
|
August 7, 2024
|
|
Large imaginary frequencies in ROKS calculations
|
|
8
|
499
|
July 29, 2024
|
|
Segmentation fault when state anallysis is performed
|
|
5
|
579
|
July 27, 2024
|
|
Run the AIMD under pressure
|
|
4
|
324
|
July 26, 2024
|
|
Excited state PES
|
|
1
|
290
|
July 25, 2024
|
|
Memory error with HF based SAPT
|
|
1
|
306
|
July 25, 2024
|
|
1 particle reduced density matrices of EOM-CCSD states
|
|
5
|
972
|
July 23, 2024
|
|
CDFT-PCM Optimisation: Unexpected TDDFT results for CT states
|
|
1
|
343
|
July 23, 2024
|
|
Protonated amino acids
|
|
3
|
308
|
July 23, 2024
|
|
ElectricFieldGradient for excited states
|
|
7
|
1484
|
July 22, 2024
|
|
Inconsistency in SS-PCM/TDDFT results: Polar and Non-polar solvents
|
|
3
|
266
|
July 21, 2024
|
|
How to calculate exciton binding energy using TDDFT?
|
|
4
|
533
|
July 15, 2024
|
|
How to fix this problem?
|
|
1
|
515
|
July 15, 2024
|
|
D/A participation ratio
|
|
2
|
312
|
July 15, 2024
|
|
Exciton-phonon coupling
|
|
9
|
327
|
July 13, 2024
|
|
Dimer calculation with one frozen molecule
|
|
11
|
459
|
July 13, 2024
|
|
Calculating nonadiabatic couplings in terms of normal modes
|
|
1
|
314
|
July 12, 2024
|
|
def2-TZVP beyond Rb (example: iodine atom)
|
|
1
|
538
|
July 11, 2024
|
|
Extract intermediate steps for optimized structure
|
|
2
|
334
|
July 9, 2024
|
|
Energy difference between built-in MBE code and direct QM calculation
|
|
3
|
285
|
July 8, 2024
|
|
Frequency calculation using Zeroed out hessian technique
|
|
3
|
337
|
July 7, 2024
|
|
Segmentation fault in State specific PCM/TDDFT
|
|
3
|
356
|
July 6, 2024
|
|
EFP related query
|
|
1
|
234
|
July 4, 2024
|
|
Q-Chem Webinar 74: Electron-Affinity TDDFT: How Better Starting Points Beget Better Results in TDDFT Calculations of X-ray Absorption Spectra (Kevin Carter-Fenk)
|
|
0
|
358
|
July 3, 2024
|
|
Amplitude of molecular orbitals
|
|
2
|
378
|
July 3, 2024
|
|
Read in hessian for irc jobs
|
|
3
|
301
|
June 28, 2024
|
|
How fix the message " illegal primitive type " when open wfn file using AIM2000
|
|
3
|
394
|
June 27, 2024
|
|
Quasiclassical MD
|
|
6
|
356
|
June 27, 2024
|
|
ASCI+PT2 Problem
|
|
6
|
389
|
June 23, 2024
|
|
Population analysis of HF & CCSD
|
|
5
|
393
|
June 22, 2024
|