Failed H2O simulation - Beginner

Questions
#1

This is my first time with Q-CHEM
I have included the input file at the bottom of this thread.

  1. Might I ask why there is only result for Geometries, where is the result for Frequencies ?

  2. Why the result for Geometries are all zeroes which seems entirely different from the Q-CHEM introductory slide ?

image
image961×1033 141 KB 

$comment
H2O
$end

$molecule
0 1
  O    0.0000000    0.0184041   -0.0000000
  H    0.0000000   -0.5383518   -0.7830364
  H   -0.0000000   -0.5383518    0.7830364
$end

$rem
   BASIS  =  6-31G
   GUI  =  2
   JOB_TYPE  =  Optimization
   METHOD  =  B3LYP
   SCF_CONVERGENCE  =  8
$end



@@@

$comment
H2O_frequencies
$end

$molecule
read
$end

$rem
   BASIS  =  6-31G
   GUI  =  2
   JOB_TYPE  =  Frequency
   METHOD  =  B3LYP
   SCF_CONVERGENCE  =  8
$end
#2

I believe that you will get zeroes if you read the Q-Chem output file into IQmol rather than the FChk file. (This fooled me recently and I am not a beginner…) Let’s see if that also answers your other question about where are the frequencies.

1 Like
#3

Problem solved. I am using fish shell while iqmol is running on bash shell

See the simulation output log file , the fchk file and the following iqmol setup run file for qchem

#! /bin/bash
# --- Q-Chem environment variable setup

source $HOME/Downloads/Quantum/chemistry/qchem/qcenv.sh

qchem qchem_scratch.inp qchem_scratch.out &
echo 'JobId:' $!
sleep 5
#4

@jherbert but I still have two extra unknown results of zero values for Geometries

image
image980×1050 120 KB

#5

I can reproduce this behavior (using IQmol on a Mac), but it’s beyond my ability to diagnose. Please submit a bug report to Q-Chem technical support.

1 Like