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Using Qchem files with Gaussian
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3
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1213
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January 31, 2024
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Can *.fchk file from Gaussian be used for calculation in Q-chem and how?
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11
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3683
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January 27, 2024
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Identify type of interactions from NCI plots
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1
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669
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January 25, 2024
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Why Q-chem does not consider FOLLOW_OVERLAP setting
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1
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635
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January 21, 2024
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TDDFT Optimization using M06-2X
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4
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3242
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January 21, 2024
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How to restart a TD ADC(2) calculation
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1
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845
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January 19, 2024
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Documentation of SOC for EOM-CC
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10
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1320
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January 19, 2024
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Charge/Spin combination error CDFT-CI
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3
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784
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January 12, 2024
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Strange Phenomenon for Geometry Optimization
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9
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956
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January 12, 2024
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Which interface will be used to make .inp of crystal structure to do QM/MM calculation?
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5
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1269
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January 10, 2024
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Anharmonic freq
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5
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863
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January 5, 2024
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MO Coefficients are different in the output file (out file) and the formatted checkpoint file (fchk)
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14
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2032
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January 5, 2024
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FODFT run failure
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2
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724
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December 22, 2023
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Optimise in the prescence of an electric field
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2
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955
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December 22, 2023
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Dimer system optimization
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1
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811
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December 20, 2023
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Generation of NDOs and queries about NTOs
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12
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1673
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December 19, 2023
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FileMan error: End of file reached prematurely reading (4593920) bytes in file FILE_MO_COEFS
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6
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1569
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December 18, 2023
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Bonded ALMO-EDA for high spin state
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1
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688
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December 15, 2023
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CDFT-CI couplings
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1
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790
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December 8, 2023
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Meaning of quadrupole field components in $multipole_field
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3
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1527
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December 8, 2023
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What is included in the optical rotation tensor?
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0
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746
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December 8, 2023
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Facing problem with Imaginary frequency
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4
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1883
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November 23, 2023
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Strange errors in batch jobs
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12
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1146
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November 22, 2023
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SMD Solvation Model
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2
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911
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November 19, 2023
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Symmetry of EOM-EE(EA)-CCSD
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9
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3625
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November 17, 2023
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Comparing EE and EA for EOM-XX-CCSD and open-shell doublets
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18
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3478
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November 17, 2023
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Double hybrid density functional for excited state
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2
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735
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November 16, 2023
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Negative contribution in RAS-SF wavefunction decomposition
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1
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668
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November 2, 2023
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Could not open file for read/write in NewFileMan
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2
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742
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November 16, 2023
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Problem with generating cube density files
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7
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1204
|
November 14, 2023
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