|
OPLSAA andheroget t
|
|
5
|
999
|
April 28, 2022
|
|
Memory Error with Constrained Optimization
|
|
4
|
912
|
April 27, 2022
|
|
Fukui matrix formation and diagonalization
|
|
10
|
982
|
April 26, 2022
|
|
If IQmol takes long to load on a Mac
|
|
1
|
981
|
April 25, 2022
|
|
The Q-Chem + BrianQC performance…
|
|
0
|
683
|
April 24, 2022
|
|
How does QChem calculate the number of basis functions to be used per atom?
|
|
8
|
5961
|
April 22, 2022
|
|
MOs and occupations for a calculated spin-flip TD-DFT singlet ground state?
|
|
3
|
1321
|
April 20, 2022
|
|
ONIOM-Generating Big Structures
|
|
1
|
753
|
April 15, 2022
|
|
CDFT-CI crashes for charged separated states
|
|
2
|
832
|
April 13, 2022
|
|
Geometry Optimisation Problem
|
|
3
|
1099
|
March 31, 2022
|
|
Error reading in TMP file 53/0 (11024)
|
|
10
|
1488
|
March 28, 2022
|
|
Using QChem via IQmol
|
|
3
|
799
|
March 28, 2022
|
|
New feature request
|
|
4
|
845
|
March 25, 2022
|
|
Frequency of TDDFT optimized structure
|
|
2
|
863
|
March 24, 2022
|
|
Documentation for NEWTON_CG and Newton_MINRES
|
|
6
|
833
|
March 23, 2022
|
|
Q-Chem overrides number of roots to calculate in excited state AIMD
|
|
3
|
978
|
March 21, 2022
|
|
Webinar 61 by Maristella Alessio: Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties of Single-Molecule Magnets
|
|
0
|
1091
|
March 18, 2022
|
|
Calculations of SOC with TDDFT and a triplet ground state
|
|
1
|
1443
|
March 18, 2022
|
|
Calculation of Redox state by using CDFT
|
|
1
|
813
|
March 16, 2022
|
|
How to visualize OSLO
|
|
1
|
803
|
March 14, 2022
|
|
NBO Limits - Where are they enforced
|
|
4
|
939
|
March 9, 2022
|
|
Stability Analysis Results
|
|
12
|
2129
|
March 8, 2022
|
|
Gradient Not Converging-Imaginary Frequency
|
|
5
|
1894
|
March 7, 2022
|
|
Warning with ECPs and SWIG PCM
|
|
4
|
1038
|
March 6, 2022
|
|
Reset of DIIS subspace
|
|
1
|
979
|
February 25, 2022
|
|
TD-DFT Excited state geometry optimisations using wB97M-V - Analytical gradients
|
|
2
|
1571
|
February 25, 2022
|
|
Mouse hovering feature broken in the online manual for Q-Chem
|
|
1
|
954
|
February 24, 2022
|
|
TDKS job with two input pulses?
|
|
3
|
799
|
February 17, 2022
|
|
Convergence Failure in Constrained Optimization
|
|
7
|
1631
|
February 17, 2022
|
|
ADC(2) NAC and transition dipole moments
|
|
3
|
1192
|
February 14, 2022
|