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Joaquin Barroso Flores is a member of Chemistry on Mendeley.
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Awesome blog. I am new to using fragments, and was wondering if all species in a single fragment nee
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Hello, I have a question regarding the relaxed surface scan. I chose a dihedral to be scanned to see
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is there any special key words are available to print the lone pair information (in nbo calculation)
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Hi, I am having problems optimizing already computed excited states. This is my input: #rb3lyp/Gen p
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#visualization, #molecular orbitals #electronic wavefunction hello, I am not sure if this is a quest
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Hi Sir I used the qst2 method to find the TS After obtaining the TS, I did a freq calculation to che
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.chk file is not opening in my gaussian view . It showing error, how to rectify this ? Kindly help m
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Respected sir, I can find the energy gap from singlet state of homo lumo. What should I do to find t
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