I need to calculate the Cu complex in Gaussian 09 by using mixed basis set (6-31+g(d,p)/LANL2DZ)
Dear Anwer,
You can design your input as follows.
For example, the molecule is C6H6Cu.
#P FUNCTIONAL/gen pseudo=read ADDITIONAL-KEYWORDS - blank line -
Title
- blank line - 0 1 Molecular Coordinates - blank line -
Cu 0
LanL2DZ
****
C H 0
6-311+G(d,p)
Regards,
Rakesh
You might check my answer to a previous, similar question:
https://www.researchgate.net/post/I-am-looking-for-some-help-on-the-basis-set-for-Gaussian-09-from-EMSL-Basis-set-exchange-Can-anybody-help
Air moisture harvesting Air water collection devices
06 August 2024 5,473 2 View
Hi everyone I need a file with a dirty and clean potato image
04 August 2024 7,199 4 View
Molecular docking software/ websites?
02 August 2024 8,704 7 View
Can we patent a process flow diagram developed using a process simulator but no actual cases is carried out? For example consider a process for certain product manufacture where a new process flow...
31 July 2024 781 1 View
I am working on algal extract to which gas chromatography (Not GC-MS) spectrum I want to discover. My question is can we identify specific compounds using retention time if I compared the RT with...
29 July 2024 8,034 4 View
I want to write a topic for my PhD thesis in hospitality (hotels), can u please suggest some variables
29 July 2024 9,058 3 View
Time-Frequency Domain
19 July 2024 8,031 2 View
Dear Colleagues, I hope this message finds you well. My name is Noor Al-Huda K. Hussein,and I am a researcher specializing in deep learning applications in genetic data analysis. I am currently...
18 July 2024 5,562 0 View
Dear Colleagues, I hope this message finds you well. My name is Noor Al-Huda K. Hussein, and I am a researcher specializing in deep learning applications in genetic data analysis. I am currently...
16 July 2024 3,981 6 View
I am currently testing the effect of bacterial filtrates on cancer cells , after seeding the cells I tested the bacterial filtrates against them , and got images of all 96 wells using inverted...
10 July 2024 7,145 2 View
Hey there, As a synthetic chemist delving into theoretical calculations for my imidazolium-based organic molecules, I would greatly appreciate any guidance on the appropriate input instructions...
09 August 2024 5,444 7 View
Hello experts, Does anyone know any free software about retention index prediction ?
08 August 2024 7,403 2 View
The paper in question is "Interpolation of Nitrogen Fertilizer Use in Canada from Fertilizer Use Surveys". This paper was very recently published by Agronomy (MDPI). Agronomy has, in the last day...
07 August 2024 9,934 3 View
Program: g_mmpbsa, version 2024.1 Source file: extrn_apbs.cxx (line 152) Fatal error: Failed to execute command: $APBS pybYcUWA.in --output-file=pybYcUW.out
07 August 2024 6,066 0 View
The first pdf file I uploaded had an error. So I uploaded an updated, corrected pdf of that paper with a different pdf name. I dpon't want the old copy to be download or read.
07 August 2024 9,508 1 View
Dear QE-users, In the method where full MS positive mode and PRM mode are used, we always get an incorrect auxiliary gas reading (41 instead of 25). This only happens in this method; other...
06 August 2024 4,953 0 View
Dear Researchers Kindly share JCPDS 65-7246 file Thanks in advance
04 August 2024 5,613 1 View
I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...
31 July 2024 631 4 View