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Fchk format options
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3
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3773
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September 24, 2021
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Regarding Maximum Overlap Method (MOM)
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1
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1095
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September 17, 2021
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Strange excitation energies from ADC(3)
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0
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1066
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September 13, 2021
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Parallel execution of ADC(3)
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2
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1149
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September 13, 2021
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Calculating electronic preparation energy using ALMO-EDA
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2
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1075
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September 9, 2021
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Segmetation fault error with state_analysis
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3
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1850
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September 9, 2021
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Help with CDFT-CI
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4
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1488
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September 7, 2021
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EOM-CC-SF natural transition orbitals
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2
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1970
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September 7, 2021
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Optimization of Palladium complex using CPCM model
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2
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1310
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September 6, 2021
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Imaginary frequency in CPCM solvent
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19
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3362
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August 16, 2021
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Geometry optimisation with constraints
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7
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3737
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August 13, 2021
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QCT MD example calculations fail
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2
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1381
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August 13, 2021
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M1 transition moments
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4
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2555
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August 13, 2021
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Adding multipole field in calculations with PCM solvents
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1
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958
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July 28, 2021
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Transition Dipole Moment from ADC2/DIIS Algorithm is different from ADC2/Davidson
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4
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1096
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July 28, 2021
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IQmol Hydrogen Visibility
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2
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954
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July 26, 2021
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PES scan with spin change
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2
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1957
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July 19, 2021
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Running an interrupted job
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2
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1002
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July 17, 2021
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Addition of an electric field without point charges
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1
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1910
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July 17, 2021
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Printing grid information for DFT jobs
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4
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1622
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July 8, 2021
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FSSH_CONTINUE : Error reading in TMP file 396/0 (8)
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5
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1595
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July 7, 2021
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Allocating memory in Windows
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4
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1430
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July 7, 2021
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Q-Chem fetal error (srVWN)
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4
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1136
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July 6, 2021
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Print symmetry labels for MOs
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5
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1376
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June 30, 2021
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EFP-PCM hugely overestimating excitation energies
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3
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1145
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June 29, 2021
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Negative frequency
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13
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5313
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June 26, 2021
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Default PCM during a TDDFT/PCM calcualtion
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6
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1493
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June 25, 2021
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ADC(2) calculation does not run with auxiliary basis
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10
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2783
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June 25, 2021
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Can MEM_STATIC be set to more than 2 GB?
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7
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3536
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June 25, 2021
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TD-DFT: Ordering of excited states
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1
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1100
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June 24, 2021
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