bernardine-dohrn For implicit solvation in Gaussian we need to define the dielectric constant and refractive index of resultant binary solvent system. YES RMS

Wingstop bayfair

Wingstop bayfair

It is greatly Reply joaquinbarroso June AM Dear Mike Thanks lot for your kind words about my blog glad ve found useful. The ZPE corrected G were obtained. Actually in case of hf and blyp if we compare the bond lenghts angles diff is very less it around. bhat December AM Good afternoon sir we are running TDSCF energy calculation particular molecule

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Nengmy vang

Nengmy vang

Many thanks for sharing Reply fateme September AM Dear Dr. Maybe one cube is calculated or plotted different orientation to the standard input . Reply abdo September at AM Dear sir want to calculate ELF topological by Multiwfn combined with Gaussian but don know how for entering path input have file thank you joaquinbarroso need use the following keyword your output And then end of leave blank line write filename another after that. p opt bpw g d nosymm geom connectivity

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Tom petty and the heartbreakers damn the torpedoes

Tom petty and the heartbreakers damn the torpedoes

Mem MW chk ScanREDSMD PS LI Test opt modredundant ublyp g scrf read nosymm geom co nnectivity Title Card RequiredCharge Multiplicity Symbolic ZMatrix . If can be able to optimize it think the problem is solved. i need detail description with example about scan calculation G Reply joaquinbarroso March PM Hello. Have nice day Josh January at PM Dr

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L337x

L337x

Intenta contactar directamente Gaussian. Best regards Aurimas Reply joaquinbarroso June at AM Hi This great question think will write post about . You can get gaussian setup from your institute if have license

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Gary shandler dies

Gary shandler dies

Does this will Hope explained my question properly Waiting for you answer sir. end basis ao cartesian V library augcc pVDZ Cl H set lindep tol . D EMin . will there be any difference Reply Tessy January at AM Hi Joaquin trying to calculate excited state potential energy surface

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Benjamin barnwright

Benjamin barnwright

I assume the addtitional terms should be beta xxz yxz yxx zxz zxy and zyz. Is it possible for you to explain how one able achieve global minimum from this state Thanks your help Reply sondon January AM Dear Dr. B Otherwise interaction energy that hold two molecules together. How can I do it to compare with experimental one Reply Bijan Paul September at AM Hi Joaquin Probably follow what you said about my problem regarding mathematical expression of MO. Also how i use my optimized structure with its single point energy for IR UVVis excited state and solvatochromism studies. Thank you Mohan Reply joaquinbarroso November at PM Just run single point on your geometry of interest separately

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Have nice time Mar Fernanda Mu oz August at PM Dear Sir wanted to ask about this well since it appearing many of my calculations. My input is given below. I tried to have different basis sets for atom but does not work This my input file troy mem MB BLYP gen nmr Test iop prop efg scf MaxCyc Molecule Name coordinate blank line Could you please let know what doing wrong here