|
NMR calculation for only 1 type of atom
|
|
4
|
120
|
March 31, 2022
|
|
Geometry Optimisation Problem
|
|
3
|
126
|
March 31, 2022
|
|
Error reading in TMP file 53/0 (11024)
|
|
10
|
127
|
March 28, 2022
|
|
Using QChem via IQmol
|
|
3
|
132
|
March 28, 2022
|
|
New feature request
|
|
4
|
155
|
March 25, 2022
|
|
Frequency of TDDFT optimized structure
|
|
2
|
119
|
March 24, 2022
|
|
1 particle reduced density matrices of EOM-CCSD states
|
|
3
|
253
|
March 24, 2022
|
|
Documentation for NEWTON_CG and Newton_MINRES
|
|
6
|
107
|
March 23, 2022
|
|
Q-Chem overrides number of roots to calculate in excited state AIMD
|
|
3
|
130
|
March 21, 2022
|
|
Calculations of SOC with TDDFT and a triplet ground state
|
|
1
|
166
|
March 18, 2022
|
|
Calculation of Redox state by using CDFT
|
|
1
|
121
|
March 16, 2022
|
|
How to visualize OSLO
|
|
1
|
100
|
March 14, 2022
|
|
NBO Limits - Where are they enforced
|
|
4
|
103
|
March 9, 2022
|
|
Stability Analysis Results
|
|
12
|
170
|
March 8, 2022
|
|
Gradient Not Converging-Imaginary Frequency
|
|
5
|
145
|
March 7, 2022
|
|
Warning with ECPs and SWIG PCM
|
|
4
|
121
|
March 6, 2022
|
|
Reset of DIIS subspace
|
|
1
|
122
|
February 25, 2022
|
|
TD-DFT Excited state geometry optimisations using wB97M-V - Analytical gradients
|
|
2
|
148
|
February 25, 2022
|
|
Simulation of emission spectra
|
|
3
|
153
|
February 17, 2022
|
|
TDKS job with two input pulses?
|
|
3
|
139
|
February 17, 2022
|
|
Convergence Failure in Constrained Optimization
|
|
7
|
169
|
February 17, 2022
|
|
Gibbs energy calculation
|
|
1
|
122
|
February 15, 2022
|
|
ADC(2) NAC and transition dipole moments
|
|
3
|
135
|
February 14, 2022
|
|
Problem in QMMM energy and gradient, when calculating fused cyclopropane
|
|
1
|
130
|
February 14, 2022
|
|
ADC(2) Optimization?
|
|
1
|
150
|
February 9, 2022
|
|
FileMan error: End of file reached prematurely reading FILE_OVERLAP_MATRIX
|
|
7
|
263
|
February 8, 2022
|
|
Bonded ALMO-EDA jobs failing at last step
|
|
3
|
384
|
February 6, 2022
|
|
I wander and lost around EOM calculation
|
|
3
|
174
|
February 6, 2022
|
|
Why was GPU not used for this calculation?
|
|
4
|
138
|
January 31, 2022
|
|
Outputs for examples are missing
|
|
2
|
144
|
January 31, 2022
|