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64 bit Interface to NBO7
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3
|
807
|
September 7, 2022
|
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ROKS Wavefunction Overlap
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2
|
1001
|
September 6, 2022
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Freezing String calculation error
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12
|
1441
|
September 5, 2022
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Highlighting atoms at IQmol
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2
|
722
|
September 5, 2022
|
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Diabatization based on bonding topology
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1
|
931
|
September 5, 2022
|
|
MECP optimization with high spin contamination
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1
|
971
|
September 3, 2022
|
|
XANES of benzene using ECPs
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4
|
1144
|
September 3, 2022
|
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Huge interaction energies for -O-M(3) complexes
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11
|
977
|
September 2, 2022
|
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The error of s2Ints != 0 in Q-Chem calculation
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8
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1289
|
September 1, 2022
|
|
CHELPG charges not printed
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7
|
1087
|
September 1, 2022
|
|
Strange NBO failure
|
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2
|
1016
|
August 29, 2022
|
|
How to solve the crash problem of IRC calculation?
|
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2
|
2960
|
August 29, 2022
|
|
Relaxed PES for Excited States
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3
|
1419
|
August 26, 2022
|
|
Geometry Optimization using constrained DFT or CDFT-CI?
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|
3
|
1322
|
August 26, 2022
|
|
Q-Chem Webinar 65: Non-Hermitian Quantum Chemistry Methods in Q-Chem by Thomas Jagau
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0
|
1100
|
August 25, 2022
|
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GPU support for solvent models?
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5
|
1023
|
August 23, 2022
|
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How to find resonance width in an output file?
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2
|
836
|
August 21, 2022
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Geometry optimization with constrained DFT
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14
|
5449
|
August 20, 2022
|
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BASIS2 Job does not use gpus
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5
|
825
|
August 19, 2022
|
|
Feature Request
|
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0
|
634
|
August 18, 2022
|
|
Problem with MECP for the ground states
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5
|
1654
|
August 18, 2022
|
|
CC calculations diverge on small systems
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5
|
2066
|
August 17, 2022
|
|
Large number of imaginary frequencies in excited state geometry
|
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6
|
1763
|
August 17, 2022
|
|
NBO executable for QChem
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|
5
|
1143
|
August 10, 2022
|
|
Wavefunction overlap matrix
|
|
0
|
1106
|
August 10, 2022
|
|
Availability of methods
|
|
1
|
953
|
August 9, 2022
|
|
Time-consuming frequency calculations with Q-chem
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|
6
|
1656
|
August 9, 2022
|
|
Force_field_params section
|
|
1
|
1176
|
August 6, 2022
|
|
X2C @ DFT @ EPR-RG-Tensor
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|
3
|
1491
|
August 1, 2022
|
|
Print molden file each MD step
|
|
3
|
1155
|
July 26, 2022
|