qchem tips

#001 実行方法

$ source /usr/local/qchem-4.0.1/qcenv.sh

$ qchem --help

You are running Q-Chem version: 4.0.1

Error: input file --help does not exist !

/usr/local/qchem-4.0.1/bin/qchem [-save] [-par|-seq] [-nt nthreads] [-np nprocs] input output scratchDir

#002 入力ファイルの例

一点計算(dft_b3lyp_h2o.in)

$comment0

 Sample test of the B3LYP hybrid functional.

$end
$comment

water  B3LYP/6-31G*  Single point energy

$end
$molecule

0 1

O

H1 O OH

H2 O OH H1 HOH
OH  = 0.947

HOH = 105.5

$end
$rem

EXCHANGE           B3LYP

CORRELATION        None    Hybrid functional, correlation incorporated

BASIS              6-31G*  Basis Set

IPRINT   3

NBO                true    Do NBO analysis

$end

構造最適化の後、振動解析 (opt_dft_b3lyp_d_ar2.in)

$comment0

 Example of DFT-D (B3LYP-D) calculation of Ar2. First a full geometry optimization, then frequency analysis using all the time B3LYP with empirical dispersion correction (B3LYP-D).

$end
$molecule

0 1

Ar

Ar 1 D
D = 3.6

$end
$rem

JOBTYPE          OPT

EXCHANGE         B3LYP

CORRELATION      LYP

BASIS            AUG-CC-PVDZ

EMPIRICAL_DISPERSION TRUE

GEOM_OPT_TOL_GRADIENT 1

$end
@@@
$molecule

READ

$end
$rem

JOBTYPE          FREQ

EXCHANGE         B3LYP

CORRELATION      LYP

BASIS            AUG-CC-PVDZ

EMPIRICAL_DISPERSION TRUE

$end

#003 sampleジョブの一括実行

#!/bin/sh
for dir in `find . -type d`; do

    cd $dir

        for job in *.in; do

#            echo $job

            qchem -nt 8 $job ${job%in}out

        done

    cd -

done