1. Running Gaussian 03
Byun, Jae Duk
Lim, Seok Ho

2. OUT Line Introduction Task Program Start Input file example Basis set
Output
Method of execution
paint a Orbital for using Gaussian

3. Introduction
Exploring Chemistry with Electronic Structure Methods severs as an introduction to the capabilities of and procedures for this variety of computational chemistry.
This work was developed using the Gaussian series of computational chemistry programs for all of its specific examples and exercises (specifically Gaussain 94).

4. Task Single point energy. Geometry optimization.
Frequency and thermochemical analysis.
Reaction path following.
Find the maximum energy along a specific reaction path.
Potential energy surface scan.
Polarizabilities and hyperpolarizabilities.
Direct dynamics trajectory calculation.
Compute forces on the nuclei.
 Test wavefunction stability.
Compute molecular volume.
Recompute population analysis only.
Print initial guess only; recompute population analysis.
Extract archive entry from checkpoint file only.

5. Program Start

6. Input file Single point energy Geometry optimization. Open H2O.gjf
*.out file을 자세하게 적을 것이다.
간단하게는 #t
# HF/6-31G(d)
water energy
0 1 O H H
Method
Basis set
Basis set
모든 정보를 기록
Geometry
optimization.
%chk=water
#p RHF/6-31G(d) opt
Water energy
0 1 O H H
Opt-method
Hartree-Fock, CIS, MP2, MP3,
MP4(SDQ), CID, CISD, CCD,
CCSD, QCISD, CASSCF,
and all DFT
and semi-empirical methods

7. Input file Memory %chk=water #p RHF/6-31G(d) opt freq
Water energy, frequency
0 1 O H H
Frequency
%mem=1Gb
#p RHF/6-31G(d) opt freq
Water energy, frequency
0 1 O H H
Memory

8. Input file Multi-Step Jobs %chk=water #p RHF/6-31G(d) opt freq
Water energy, frequency
0 1 O H H
--link1--
#p RHF/6-311G opt freq
Multi-Step Jobs
한 줄을 꼭 비워 두어야 한다.!!!

9. Input file(Basis Set Supper position Error)
#P RMP2/6-31G(d) massage
BSSE
0 1 C C C C C C H H H H H H H H
13 Nuc 0.0
14 Nuc 0.0
13, 14 Atom은
Basis function만 갖는다.

10. Input file(Basis Set Supper position Error)
#P RMP2/6-31G(d) counterpoise=2
BSSE
0 1 C C C C C C H H H H H H H H
1. 전체 분자 계산
2. 1번+2번(ghost)
3. 1번(ghost)+2번
4. 1번
5. 2번

11. Input file Z-matrix로 coordinate를 표기하면 각 Atom들을 고정하거나 임의의 값을 줄 수 있다
#T RHF/6-31G(d) Opt=QST2 Test
Reactnts:
0 1 Si
X 1 1.0
H 1 R1 2 A1
H 1 R1 2 A
H 1 R2 2 A
H 1 R2 5 A
R1=1.51
A1=46.65
R2=3.0
A2=140.0
A3=14.0
Products:
0 1 Si
X 1 1.0
H 1 R 2 A1
H 1 R 2 A
H 1 R 2 A
H 1 R 5 A
R=1.48
A1=54.75
A2=125.2
A3=109.5
Z-matrix된 초기 좌표
Z-matrix된 나중 좌표
처음의 coordinate와 나중의 coordinate사이의 saddle point를 찾는다.

12. Input file (batch file for linux)
#!/bin/ksh
= serial
= ConsumableCpus(1) ConsumableMemory(31000mb)
= dhjung-test.err
= dhjung-test.out
= p_normal_1.7
. ~/g03.ksh.login
rm -rf /gpfs2/Sukho27
mkdir /gpfs2/Sukho27
cd /gpfs2/Sukho27
tmpd=/gpfs2/Sukho27
workd=/inst/r591pnj/Sukho2
cp $workd/1.gjf $tmpd/1.com
g com > 1.log
cp $tmpd/1.log $workd/
1대의 computer로 작업한다.
Error massage의 출력 file
중요정보의 출력 file
계산의 최대 시간
Scratch file의 비움과 출력
file의 work directory로 copy
작업의 위치 지정
작업 위치에서
Scratch directory로의 복사
Scratch directory에서
작업 위치로의 복사

13. Basis Set Basis Set Applies to Polarization Functions
Diffuse Functions
STO-3G
H-Xe *
3-21G
* or ** +
6-21G
H-Cl
(d)
4-31G
H-Ne
(d) or (d,p)
6-31G
H-Kr
(3df,3pd) ++
6-311G
D95
H-Cl except Na and Mg
D95V
SHC
CEP-4G
H-Rn
* (Li-Ar only)
CEP-31G
CEP-121G

14. Basis Set Atoms cc-pVDZ cc-pVTZ cc-pVQZ cc-pV5Z cc-pV6Z H 2s,1p
3s,2p,1d
4s,3p,2d,1f
5s,4p,3d,2f,1g
6s,5p,4d,3f,2g,1h He
not available
B-Ne
7s,6p,5d,4f,3g,2h,1i
Al-Ar
4s,3p,1d
5s,4p,2d,1f
6s,5p,3d,2f,1g
7s,6p,4d,3f,2g,1h
Ga-Kr
5s,4p,1d
6s,5p,3d,1f

15. Method of execution Link 0 section Route section Title section
# HF/6-31G(d)
Route section
Title section
water energy
0 1
Molecule Specification section (charge and spin )
atomic coordinates … O H H

16. Output file (RHF)
Single Point Energy로
RHF에너지만 갖고 있다.

17. Output file (RMP2)
표시는 Single Point Energy
이지만 RMP2의
보정값도 갖고 있다.

18. Output file (Optimize)
각 Step당 에너지를
확인 할 수 있다.

19. Output file (Optimize)
Energy 단위
변환도 가능하다
Convergence 되는
과정을 볼 수 있다

20. Output file (Frequency)
Job1 : Optimize
Job2 : Frequency

21. Output file (Frequency)
진동모드의 확인

22. Output file (BSSE) 1. 전체 분자 계산 결과 2. 1번+2번(ghost) 결과
1. 전체 분자 계산 결과
2. 1번+2번(ghost) 결과
3. 1번(ghost)+2번 결과
4. 1번 결과
5. 2번 결과

23. Output file (Saddle Point)
시작과 끝의 원자
좌표를 정해준 후
그사이의
각 Step Energy를
확인 할 수 있다.

24. Output file (Saddle Point)
10번째 Step에서 Energy가 가장 작은 것을 확인 할 수 있다.

25. Utility Programs Included with G03W
Converts checkpoint files from previous program versions to Gaussian 03 format.
chkchk*
Displays the route and title sections from a checkpoint file.
cubegen*
Standalone cube generation utility.
cubman*
Manipulates Gaussian-produced cubes of electron density and electrostatic potential (allowing them to be added, subtracted, and so on).
formchk*
Converts a binary checkpoint file into an ASCII form suitable for use with visualization programs and for moving checkpoint files between different types of computer systems.
freqchk*
Prints frequency and thermochemistry data from a checkpoint file. Alternate isotopes, temperature, pressure and scale factor can be specified for the thermochemistry analysis.
freqmem
Determines memory requirements for frequency calculations.
gauopt
Performs optimizations of variables other than molecular coordinates.
ghelp
On-line help for Gaussian. mm
Standalone molecular mechanics program.
newzmat*
Conversion between a variety of molecular geometry specification formats.
testrt*
Route section syntax checker and non-standard route generation.
unfchk*
Convert a formatted checkpoint file back to its binary form (e.g., after moving it from a different type of computer system).

26. Benzene의 17 state