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Extra scratch folders for 6.1
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0
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404
|
August 9, 2023
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Excited state optimization with RPA approximation
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1
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930
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August 9, 2023
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MECP at CCSD/6-31g level between T0/S1 states
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3
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766
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August 8, 2023
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FNO approximation using single precision
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6
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446
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August 5, 2023
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Stability_analysis
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3
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457
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August 2, 2023
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Natural Transition Orbitals - TDDFT
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6
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918
|
July 31, 2023
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Unit of Electrostatic Potential (ESP) Analysis in IQmol
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1
|
662
|
July 31, 2023
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Qchem shell script not generated after installation
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7
|
1517
|
July 28, 2023
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ADC(2) Optimization?
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3
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892
|
July 27, 2023
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|
Webinar 70 by Jonathan Wong: Calculating NMR Shielding with GIAO
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0
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531
|
July 27, 2023
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SOC calculation in EOM-CCSD
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8
|
1231
|
July 26, 2023
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The unit of FED analysis
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1
|
430
|
July 24, 2023
|
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EE-MBE and MBCP calculations
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11
|
677
|
July 20, 2023
|
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Optimization is not running
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|
6
|
512
|
July 19, 2023
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SF_STATES inconsistent
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2
|
471
|
July 17, 2023
|
|
Showing same state twice in ADC(2) calculation
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0
|
471
|
July 14, 2023
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Problems with vibrational frequency calculation
|
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4
|
450
|
July 14, 2023
|
|
Can Q-chem calculate vibrational circular dichroism?
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3
|
411
|
July 13, 2023
|
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Can qchem calculate the vibrational circular dichroism (VCD)?
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1
|
720
|
July 12, 2023
|
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Segmentation fault and Aborted
|
|
11
|
1131
|
July 12, 2023
|
|
Mechanical Force
|
|
1
|
375
|
July 11, 2023
|
|
Optimise in the Presence of an Electric Field
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|
3
|
515
|
July 11, 2023
|
|
Facing issue in optimization
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|
7
|
618
|
July 11, 2023
|
|
Setting up Runtime Environment
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0
|
511
|
July 11, 2023
|
|
Freq calculation in QChem not ending
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1
|
524
|
July 9, 2023
|
|
How to get oscillator strength from a cc2 calculation?
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|
1
|
922
|
July 6, 2023
|
|
Write cubefiles from different calculations on the same grid
|
|
5
|
505
|
July 6, 2023
|
|
Restarting SCF starts SCF all over again
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|
3
|
457
|
July 6, 2023
|
|
Error in X-HCFF and CPCM calculations
|
|
1
|
479
|
July 6, 2023
|
|
Webinar 69 by Adrian Dempwolff: ADC for Electron Detachment and Attachment
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|
0
|
358
|
July 6, 2023
|