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The error of s2Ints != 0 in Q-Chem calculation
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|
8
|
872
|
September 1, 2022
|
|
CHELPG charges not printed
|
|
7
|
719
|
September 1, 2022
|
|
Strange NBO failure
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2
|
641
|
August 29, 2022
|
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How to solve the crash problem of IRC calculation?
|
|
2
|
2325
|
August 29, 2022
|
|
Relaxed PES for Excited States
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3
|
918
|
August 26, 2022
|
|
Geometry Optimization using constrained DFT or CDFT-CI?
|
|
3
|
806
|
August 26, 2022
|
|
Q-Chem Webinar 65: Non-Hermitian Quantum Chemistry Methods in Q-Chem by Thomas Jagau
|
|
0
|
613
|
August 25, 2022
|
|
GPU support for solvent models?
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|
5
|
627
|
August 23, 2022
|
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How to find resonance width in an output file?
|
|
2
|
586
|
August 21, 2022
|
|
Geometry optimization with constrained DFT
|
|
14
|
3109
|
August 20, 2022
|
|
BASIS2 Job does not use gpus
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|
5
|
471
|
August 19, 2022
|
|
Feature Request
|
|
0
|
393
|
August 18, 2022
|
|
Problem with MECP for the ground states
|
|
5
|
1002
|
August 18, 2022
|
|
CC calculations diverge on small systems
|
|
5
|
983
|
August 17, 2022
|
|
Large number of imaginary frequencies in excited state geometry
|
|
6
|
1035
|
August 17, 2022
|
|
NBO executable for QChem
|
|
5
|
702
|
August 10, 2022
|
|
Wavefunction overlap matrix
|
|
0
|
717
|
August 10, 2022
|
|
Availability of methods
|
|
1
|
600
|
August 9, 2022
|
|
Time-consuming frequency calculations with Q-chem
|
|
6
|
980
|
August 9, 2022
|
|
Force_field_params section
|
|
1
|
845
|
August 6, 2022
|
|
X2C @ DFT @ EPR-RG-Tensor
|
|
3
|
906
|
August 1, 2022
|
|
Print molden file each MD step
|
|
3
|
746
|
July 26, 2022
|
|
A definition file with pebitde
|
|
3
|
482
|
July 19, 2022
|
|
CAS-SCF: state-averaged and state selection
|
|
5
|
1317
|
July 18, 2022
|
|
State-Average CASSCF
|
|
2
|
1480
|
July 15, 2022
|
|
Rem variable generated by Q-Chem/CHARMM interface unrecognized by Q-Chem
|
|
4
|
779
|
July 13, 2022
|
|
Running to find Minimum Energy
|
|
2
|
581
|
July 11, 2022
|
|
Electron Density of State
|
|
4
|
694
|
July 6, 2022
|
|
CVS_IP_ALPHA/BETA keyword seems missing
|
|
3
|
645
|
June 22, 2022
|
|
Calculation aborted on Linux machine
|
|
2
|
655
|
June 21, 2022
|