633. Multiwfn on debian, with gaussian

Not much to say. I wanted to do some Bader-type AIM analyses, and I don't have AIM2000/AIMPAC. Multiwfn can do this, and a lot more. Set...

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626. Briefly: Gaussian and cloud computing -- Gaussian G09D with Slurm on aws/ec2

Note: you may want to install awscli and euca2ools . I didn't, so I don't actually know whether they are useful. My instructions ar...

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624. Gaussian fails with "traps: l502.exe[12449] general protection ip:d75df7 sp:7f7de40dcce0 error:0 in l502.exe[400000+dc8000]" on i7-5820K

Update:  * The systems is rock solid with nwchem and ADF.  Only G09 crashes * Gaussian has now released G09E, and the release notes say: ...

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575. Gaussview: CConnetctionGFCHK::Parse_GFCHK() Missing or bad data: Alpha Orbital Energies Line Number XXXX

I've been getting a fair number of errors when trying to open .fchk files with gaussview 4.x that I've generated using g09. In parti...

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552. Very briefly: Enthalpy of correction and different number of reactants and products in nwchem and gaussian

Those who are well-versed in the computational arts won't get much out of this post. On the other hand, happy amateurs like myself might...

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534. Adding new options to ECCE -- adding solvation models for G03 (G09)

To minimize the amount of manual editing of my input files I've started to modify the menus in ECCE. One thing that was missing before w...

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