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Defect Description :
Found spelling mistake in the theory section of Huckel Molecular Orbital experiment.
Actual Result :
Found spelling mistake in the theory section of Huckel Molecular Orbital …
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**Defect Description**:
In all the pages of "Huckel Molecular Orbital Theory" experiment, title of the experiment is given as **Huckel Molecular Orbital Theory for Conjugated hydrocarbons**. Need to c…
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Defect Description :
The order of the menu items for this experiment is not in desired order. Need to correct the order to "Introduction, Theory, Objective, Manual, Experiment, Quizzes, Further readi…
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Defect Description :
In the experiment section of "Huckel Molecular Orbital Theory" experiment, the experiment is disabled in the small screen. Instead, the experiment should function in both the ful…
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I just compiled psi4 using Intel compilers 16.0.3 20160415 (icc icpc ifort). When I tested it with opt-irc-1 and opt-irc-2, the segmentation fault appeared. (System Ubuntu 14.04)
Output for opt-irc-1…
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Observed mainly in College of Science collections, also some in College of Engineering.
Example, an item by John Cairns was batch loaded to collection 10919/24287 on 20150521. It was assigned handle …
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Hi, PSI4 users.
I run OMP2/OMP3/OCEPA for cubane molecule (Molecular point group: d2h, Full point group: Oh).
And found that OMP2 didn't use symmetry in SCF run, but OMP3/OCEPA does.
Using symmetry si…
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Dear all,
Is there any way to tell PSI4 to calculate the 2 electron integrals
for specified doubly occupied orbitals :
set docc [8, 2]
set freeze_core true
How to get rid of a full 2…