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Problems with Wavefunction object and fchk() interface
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16
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March 20, 2019
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FNO-CCSD(T) for UHF reference
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1
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March 19, 2019
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Confusion About Threading
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5
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March 18, 2019
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How to verify executables from downloads page?
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2
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March 18, 2019
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Is there a solvent model in SAPT0 energy decomposition?
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6
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March 18, 2019
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How to output localized orbitals in cube file format?
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3
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March 17, 2019
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Forces on atoms
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5
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May 15, 2019
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Basis functions evaluation on a user-defined grid
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1
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March 15, 2019
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How to generate the torsion, angle and bond parameters
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2
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March 15, 2019
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Calculate the RESP and AM1-BCC charges of a molecule
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4
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March 14, 2019
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Optimizing (nonstationary) conformations along a manual dihedral angle scan
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9
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March 14, 2019
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How do I prevent Psi from changing my geometry?
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8
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May 8, 2019
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How to tansform densities onto grids?
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3
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March 8, 2019
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How to put the AM1-BCC charges to the input file
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2
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March 8, 2019
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How to use b3lyp and aug-cc-pvdz together
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2
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March 8, 2019
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How to read a already generated Wavefunction from .wfn file
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4
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March 7, 2019
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When does Psi4 support TDDFT calculations?
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3
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March 4, 2019
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How to get electronic integral
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4
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April 30, 2019
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What is the syntax for the Da function?
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4
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April 29, 2019
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Exchange and Coulomb components in HF energy
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10
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April 29, 2019
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How to calculate DFA1@DFA2
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7
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April 28, 2019
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Molden occupancies issue
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6
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April 28, 2019
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Difference between two types of SAPT
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1
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February 26, 2019
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Boys orbital localization
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5
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February 24, 2019
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A detailed article on SAPT is requested
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1
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February 23, 2019
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B3LYP segmentation fault
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5
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April 22, 2019
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About the concept of energy decomposition
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13
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April 22, 2019
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A simultaneous rigid scan and SAPT analysis
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2
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February 21, 2019
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About user-defined basis set in PSI4
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11
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April 21, 2019
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Weird Energy with DF-CCSD(T) on pre-built 1.2 binary
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12
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February 19, 2019
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