Matheus GomesFluminense Federal University | UFF · Departamento de Química Geral e Inorgânica (GQI)
Matheus Gomes
Doctorship student in theoretical and computational chemistry, specially in chemical shifts calculations
About
3
Publications
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7
Citations
Introduction
Education
March 2019 - March 2021
October 2015 - March 2019
Federal University of rio de janeiro
Field of study
- Chemistry
Publications
Publications (3)
In the present study, we benchmark computational protocols for predicting Co-59 NMR chemical shift. Quantum mechanical calculations based on density functional theory were used, in conjunction with our NMR-DKH basis sets for all atoms, including Co, which were developed in the present study. The best protocol included the geometry optimization at B...
Azithromycin (AZM) is a well-known macrolide-type antibiotic that has been used in the treatment of infections and inflammations. Knowledge of the predominant molecular structure in solution is a prerequisite for an understanding of the interactions of the drug in biological media. Experimental structural determination can be carried out for sample...
The cobalt-59 nucleus is an NMR active nucleus with the nuclear spin I = 7/2 and has a natural abundance of 100 %. It is an important nucleus because it has ease of detectable NMR signals both liquid and solid-state. The Co-59 NMR chemical shift range is one of the largest known in NMR spectroscopy, spanning some 18,000 ppm or more. However, Co-59...
Questions
Questions (3)
One of my coordination compounds calculations had the following error in Gaussian 09.
Error termination in NtrErr:
NtrErr Called from FileIO.
Does anyone have an idea how it can be resolved?
I'm trying to optimize iron porphirinates, but gaussian 09 is interrupting calculations in SCF cycle without an error message. Do you know what is happening?
Hello, my gaussian 09 calculations are stopping in SCF cycles and the is given the following message "traceback is not available". Did one help to solve this?
- End of the output file:
Cycle 25 Pass 1 IDiag 1:
RMSU= 3.34D-08 CP: 1.00D+00 2.57D+00 3.00D+00 3.00D+00
E= -3590.01672224674 Delta-E= -0.000000000420 Rises=F Damp=F
DIIS: error= 2.19D-07 at cycle 25 NSaved= 20.
NSaved=20 IEnMin=20 EnMin= -3590.01672224674 IErMin=20 ErrMin= 2.19D-07
ErrMax= 2.19D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-10 BMatP= 7.33D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.422D-04-0.282D-05 0.142D-03 0.804D-03 0.415D-03-0.653D-03
Coeff-Com: -0.168D-02-0.198D-02-0.244D-02-0.352D-02 0.123D-01 0.189D-01
Coeff-Com: 0.105D-01 0.876D-02-0.560D-01-0.363D+00-0.446D+00-0.594D-01
Coeff-Com: 0.122D+01 0.661D+00
Coeff: -0.422D-04-0.282D-05 0.142D-03 0.804D-03 0.415D-03-0.653D-03
Coeff: -0.168D-02-0.198D-02-0.244D-02-0.352D-02 0.123D-01 0.189D-01
Coeff: 0.105D-01 0.876D-02-0.560D-01-0.363D+00-0.446D+00-0.594D-01
Coeff: 0.122D+01 0.661D+00
Gap= 0.014 Goal= None Shift= 0.000
Gap= 0.007 Goal= None Shift= 0.000
RMSDP=1.28D-07 MaxDP=3.80D-05 DE=-4.20D-10 OVMax= 1.13D-04
Cycle 26 Pass 1 IDiag 1:
RMSU= 8.53D-08 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 2.34D+00
- system error message:
Error: segmentation violation
rax 0000000000000000, rbx ffffffffffffffff, rcx 00001519ef51a40b
rdx 000000000000000f, rsp 00007ffef980a3a8, rbp 00007ffef980a920
rsi 000000000000000b, rdi 0000000000019af6, r8 000015112f4ca000
r9 0000000000000000, r10 000000000040170c, r11 0000000000000202
r12 0000000000000000, r13 0000000000000000, r14 00007ffef980a968
r15 00000000000003e6
--- traceback not available
Aborted (core dumped)
