The input file should be something like (I removed the information about the connectivity for clarity; note the new keyword pseudo=read, http://gaussian.com/gen/):

%nprocshared=8

%mem=8GB

%chk=cisa.chk

# opt B3LYP/GEN PSEUDO=READ

Cisa

0 1

Pt -0.98014889 -1.12903224 0.00000000

O -0.98014889 0.82096776 0.00000000

H -0.98032420 1.14142234 0.90493581

O -2.93014889 -1.12903224 0.00000000

H -3.25060347 -2.03241238 -0.05303937

H 0.02861950 -3.54569859 0.00868705

H -1.49205651 -3.54569859 0.86927539

H -1.47700967 -3.54569910 -0.87796248

H 1.43651746 -1.50543668 0.93595343

H 1.43651746 -1.75138926 -0.79395268

H 1.43651797 -0.13027074 -0.14200076

N 1.07985111 -1.12903224 0.00000000

N -0.98014889 -3.18903224 0.00000000

Pt 0

LANL2DZ

****

N O H 0

6-31G*

****

Pt 0

LANL2

Don't forget the blank line at the end of the file, i.e., after LANL2! if you are not including the blank lines between the different sections or at the end of the input file, Gaussian will give an error.

See

http://www.gaussian.com/g_tech/g_ur/k_gen.htm

Thanks Mohammad. I read the information on that website already, but still can not make it clear. If you could help me to add command directly to the code above? Thanks!

%nprocshared=8

%mem=8GB

%chk=cisa.chk

# opt B3LYP/GEN geom=connectivity

Cisa

0 1

Pt -0.98014889 -1.12903224 0.00000000

O -0.98014889 0.82096776 0.00000000

H -0.98032420 1.14142234 0.90493581

O -2.93014889 -1.12903224 0.00000000

H -3.25060347 -2.03241238 -0.05303937

H 0.02861950 -3.54569859 0.00868705

H -1.49205651 -3.54569859 0.86927539

H -1.47700967 -3.54569910 -0.87796248

H 1.43651746 -1.50543668 0.93595343

H 1.43651746 -1.75138926 -0.79395268

H 1.43651797 -0.13027074 -0.14200076

N 1.07985111 -1.12903224 0.00000000

N -0.98014889 -3.18903224 0.00000000

1 2 1.0 4 1.0 12 1.0 13 1.0

2 3 1.0

3

4 5 1.0

5

6 13 1.0

7 13 1.0

8 13 1.0

9 12 1.0

10 12 1.0

11 12 1.0

12

13

Pt

LANL2DZ

*********

C H N P

6-31G*

*********

input file with ECP

%nprocshared=8

%mem=8GB

%chk=cisa.chk

# opt B3LYP/GenECP geom=connectivity

Cisa

0 1

Pt -0.98014889 -1.12903224 0.00000000

O -0.98014889 0.82096776 0.00000000

H -0.98032420 1.14142234 0.90493581

O -2.93014889 -1.12903224 0.00000000

H -3.25060347 -2.03241238 -0.05303937

H 0.02861950 -3.54569859 0.00868705

H -1.49205651 -3.54569859 0.86927539

H -1.47700967 -3.54569910 -0.87796248

H 1.43651746 -1.50543668 0.93595343

H 1.43651746 -1.75138926 -0.79395268

H 1.43651797 -0.13027074 -0.14200076

N 1.07985111 -1.12903224 0.00000000

N -0.98014889 -3.18903224 0.00000000

1 2 1.0 4 1.0 12 1.0 13 1.0

2 3 1.0

3

4 5 1.0

5

6 13 1.0

7 13 1.0

8 13 1.0

9 12 1.0

10 12 1.0

11 12 1.0

12

13

Pt 0

LANL2DZ

*********

C H N P 0

6-31G*

*********

Pt 0

SDD

!Blank line terminates the ECP input section.

The "GenECP" keyword indicates the program that the basis set information and the ECP (effective core potential) information are given in two separate sections of the input file. The first section contains the General Basis Set input and the second section contains the ECP input.

Thanks Mohammad,

I just try with your code, unfortunately, there was a error:

"General basis read from cards: (5D, 7F)

End of file reading basis center.

Error termination via Lnk1e in /app1/em64t/g09/l301.exe at "

Could you please give me some advice! I copy and paste the code here incase you want to look at it.

%nprocshared=8

%mem=8GB

%chk=cisa.chk

# opt B3LYP/GEN geom=connectivity

Cisa

0 1

Pt -0.98014889 -1.12903224 0.00000000

O -0.98014889 0.82096776 0.00000000

H -0.98032420 1.14142234 0.90493581

O -2.93014889 -1.12903224 0.00000000

H -3.25060347 -2.03241238 -0.05303937

H 0.02861950 -3.54569859 0.00868705

H -1.49205651 -3.54569859 0.86927539

H -1.47700967 -3.54569910 -0.87796248

H 1.43651746 -1.50543668 0.93595343

H 1.43651746 -1.75138926 -0.79395268

H 1.43651797 -0.13027074 -0.14200076

N 1.07985111 -1.12903224 0.00000000

N -0.98014889 -3.18903224 0.00000000

1 2 1.0 4 1.0 12 1.0 13 1.0

2 3 1.0

3

4 5 1.0

5

6 13 1.0

7 13 1.0

8 13 1.0

9 12 1.0

10 12 1.0

11 12 1.0

12

13

Pt

LANL2DZ

*********

N O H

6-31G*

*********

I think this must work

Yeah, I did hope, but unfortunately, an error came.

"General basis read from cards: (5D, 7F)

End of file reading basis center.

Error termination via Lnk1e in /app1/em64t/g09/l301.exe at Fri Dec 28 13:08:37 2012."

I've tried several combination of script at the end like

Pt

LANL2DZ

*********

N O H

6-31G*

*********

or

Pt 0

LANL2DZ

*********

N O H 0

6-31G*

*********

or

Pt 0

LANL2DZ

*********

N O H 0

6-31G*

but none of them work. I've been working with this problem for a week, but can not get over. If you could suggest me something to try?

Thanks!

Let me try with EPC. Mohammad! I will report back!

Still It come up with an error. Do you have an idea about this error. Thanks!

"EOF while reading ECP pointer card.

Error termination via Lnk1e in /app1/em64t/g09/l301.exe at Sat Dec 29 00:18:37 2012"

The input file should be something like (I removed the information about the connectivity for clarity; note the new keyword pseudo=read, http://gaussian.com/gen/):

%nprocshared=8

%mem=8GB

%chk=cisa.chk

# opt B3LYP/GEN PSEUDO=READ

Cisa

0 1

Pt -0.98014889 -1.12903224 0.00000000

O -0.98014889 0.82096776 0.00000000

H -0.98032420 1.14142234 0.90493581

O -2.93014889 -1.12903224 0.00000000

H -3.25060347 -2.03241238 -0.05303937

H 0.02861950 -3.54569859 0.00868705

H -1.49205651 -3.54569859 0.86927539

H -1.47700967 -3.54569910 -0.87796248

H 1.43651746 -1.50543668 0.93595343

H 1.43651746 -1.75138926 -0.79395268

H 1.43651797 -0.13027074 -0.14200076

N 1.07985111 -1.12903224 0.00000000

N -0.98014889 -3.18903224 0.00000000

Pt 0

LANL2DZ

****

N O H 0

6-31G*

****

Pt 0

LANL2

Don't forget the blank line at the end of the file, i.e., after LANL2! if you are not including the blank lines between the different sections or at the end of the input file, Gaussian will give an error.

Thank you all for your answers.

It am back to this topic with another question and looking for your kind help.

How about the case when i restart the calculation or start new calculation based on .chk file.

For sigle basis set, i specify function, methos, jobs, title, then charge, multiplicity and then delete all the coordinate. Smthing like:

%nprocshared=8 %mem=8GB %chk=cisa.chk

# opt B3LYP/6-31G

Cisa

0 1

How about the case with split basis set? where should i specify the basis set in the input file?

Thank you!

In the case of restarting a job you can do the following:

%nprocshared=8

%mem=8GB

%chk=cisa.chk

# opt B3LYP/GEN PSEUDO=READ geom=checkpoint

Cisa

0 1

Pt 0

LANL2DZ

****

N O H 0

6-31G*

****

Pt 0

LANL2

It was helpful, Thank you

please I have a probleme, the out put file donsent termined. wath I can do thanks

======================================================================================================

Pseudopotential Parameters

======================================================================================================

Center Atomic Valence Angular Power

Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient

======================================================================================================

EOF while reading ECP pointer card.

Error termination via Lnk1e in /opt/g09-d01/g09/l301.exe at Sat Jan 31 01:38:13 2015.

Job cpu time: 0 days 0 hours 0 minutes 0.5 seconds.

File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1

Error: segmentation violation

rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff

rdx 000000000000f61a, rsp 00007fffa6b106e8, rbp 00007fffa6b10c60

rsi 000000000000000b, rdi 000000000000f61a, r8 00002b4fc3b7c200

r9 0000000000000000, r10 00007fffa6b10470, r11 0000000000000206

r12 0000000000000000, r13 0000000000000000, r14 00007fffa6b10ca8

r15 00000000000003e6

--- traceback not available

Fin execution du job : Sat Jan 31 01:38:13 CET 2015

i have almost a similar problem with the differnce that my molecules contain O and Pt2. on my paper, they use split basis set for this kind of molecule,  LANL2DZ for Pt and 6-311G-(d)  for O.

How to use split Basis Sets for different atoms ? i tried your way nut i still have an error; this is my input file, can someone help me with this please ?

%chk=Pt2_O.chk

%mem=6MW

%nproc=1

# opt b3pw91/gen pseudo=read geom=connectivity

Title Card Required

0 3

O -0.63527963 -0.81827161 0.00000000

Pt -1.90279375 -2.16088606 0.00000000

Pt 0.60315437 -2.24995951 0.00000000

1 2 1.0 3 1.0

2 3 1.0

3

Pt

LANL2DZ

****

O

6-311G-(d)

****

Hey y'all, 

I'm having a similar problem. I almost have it all together but when I run the input file below it say that there are only 22 basis functions for Ir which is less than the minimum number. How do I increase the number of basis functions allocated to Ir?

%chk=C:\G09W\Ir(bpy)2phen.chk

# B3LYP/GEN geom=connectivity opt

Title Card Required

3 1

C -1.62254206 2.00093193 -2.13807493

C -0.83345932 -0.09770939 -2.78686248

C -1.14693321 0.18849892 -4.13059761

C -1.68105553 1.44335802 -4.46931185

C -1.93192074 2.36803214 -3.45040927

H -0.42859220 -1.05075701 -2.51780242

H -0.97512310 -0.54354870 -4.89170250

H -1.89696834 1.68677343 -5.49014264

H -2.35490951 3.32699880 -3.67044543

C -1.94026239 2.85034202 -0.90270628

C -2.58965541 4.08367627 -0.94071057

C -2.91295503 4.69582780 0.27503242

H -2.84076647 4.54362378 -1.87420965

C -1.87728479 2.82670358 1.43196119

C -2.56845678 4.05055944 1.47546310

H -3.41664286 5.63840651 0.29079675

H -1.60208349 2.32983404 2.34036617

H -2.82818356 4.48873998 2.41674107

C -4.22551299 -2.26372002 0.42124009

C -2.92281406 -2.73436337 0.22259702

C -1.88762898 -1.80147823 0.15510436

C -3.34412550 -0.00036918 0.44522606

C -4.43603252 -0.88061026 0.54248088

H -5.04702454 -2.94716701 0.48308784

H -2.72442229 -3.78143314 0.13108533

H -3.49511962 1.05608471 0.52592244

H -5.42147661 -0.49806484 0.70794293

C -0.41000819 -2.16081944 -0.00880178

C 0.08142356 -3.46452020 -0.11565169

C 1.72805244 -1.23049446 -0.05497701

C 1.46685674 -3.64407020 -0.17369458

H -0.58233147 -4.30334008 -0.14620798

C 2.29949302 -2.51379348 -0.12851959

H 2.35296608 -0.36221255 -0.03071003

H 1.88541007 -4.62627689 -0.25066819

H 3.36272601 -2.62741174 -0.15083736

C 1.60511736 2.19283154 0.86215128

C 2.68625025 3.05473158 0.87853042

C 3.25326855 3.42466303 -0.34589615

C 2.71045357 2.88731964 -1.53014205

C 1.59278869 2.02748445 -1.46138016

H 4.08363658 4.09716375 -0.38200682

H 3.14211566 3.13149256 -2.47780209

H 1.16718161 1.61762207 -2.35461776

C 1.51337989 2.14091400 3.27052644

C 0.92233346 1.60475579 4.41876410

H 1.25357488 1.90378318 5.39096347

C 1.02706181 1.74054626 2.04098595

C -0.55811299 0.30356230 2.97099718

C -0.11330069 0.65672304 4.26767625

H -1.33769451 -0.41851201 2.84069551

H -0.56048079 0.21005595 5.13239283

C 3.17434416 3.51578550 2.11602940

C 2.58287242 3.05883393 3.31961035

N -1.03912892 0.83713204 -1.85023899

N -1.56249582 2.29055208 0.24258417

N -2.11469703 -0.49229553 0.24601397

N 0.39649150 -1.10130821 -0.01884549

N 1.06803652 1.73687497 -0.26441970

N 0.00594425 0.89285980 1.90785933

H 3.99066233 4.20687985 2.14787786

H 2.95068401 3.40560637 4.26250699

Ir -0.52166440 0.63827120 0.03746557

1 5 1.5 10 1.0 55 1.5

2 3 1.5 6 1.0 55 1.5

3 4 1.5 7 1.0

4 5 1.5 8 1.0

5 9 1.0

6

7

8

9

10 11 1.5 56 1.5

11 12 1.5 13 1.0

12 15 1.5 16 1.0

13

14 15 1.5 17 1.0 56 1.5

15 18 1.0

16

17

18

19 20 1.5 23 1.5 24 1.0

20 21 1.5 25 1.0

21 28 1.0 57 1.5

22 23 1.5 26 1.0 57 1.5

23 27 1.0

24

25

26

27

28 29 1.5 58 1.5

29 31 1.5 32 1.0

30 33 1.5 34 1.0 58 1.5

31 33 1.5 35 1.0

32

33 36 1.0

34

35

36

37 38 1.5 48 1.5 59 1.5

38 39 1.5 53 1.5

39 40 1.5 42 1.0

40 41 1.5 43 1.0

41 44 1.0 59 1.5

42

43

44

45 46 1.5 48 1.5 54 1.5

46 47 1.0 50 1.5

47

48 60 1.5

49 50 1.5 51 1.0 60 1.5

50 52 1.0

51

52

53 54 1.5 61 1.0

54 62 1.0

55 63 1.0

56 63 1.0

57 63 1.0

58 63 1.0

59 63 1.0

60 63 1.0

61

62

63

C H N 0

6-31G

*****

Ir 0

LANL2DZ

*****

Ir 0

LANL2DZ

Meredith,

Include pseudo=read in the keywords section to tell the code to use the pseudopotential for Ir. Without this keyword the code is reading only the information about the basis set for the valence electrons. The LANL2DZ basis set uses the LANL effective core potential for the inner electrons and a double-zeta basis set for the valence electrons. For additional information refer to the original Hay & Wadt articles.

Àlvar,

The pseudopotential is Los Alamos (LANL) so that information is enough.

If you want to know exactly what information is included in the calculation about the basis sets you may want to specify gfinput and gfprint in the keywords section. These two keywords will tell the code to print in the output file full information about the basis sets used by each atom in the molecular system that is being calculated.

Good luck!

José

Dear all,

maybe my question is obvious for somebody, but what is the meaning of the number coming after the elements, when specifying the basis sets? Charge? Multiplicity? 

Or there is nu actual meaning and "0" is used to show the end of the list?

Thanks.

Dear Dumitru,

I think this number means the end of the line.

The zero means all atoms of the same symbol (e.g. multiple platinum atoms in this case) would all use the same basis.

The following is copied from the link attached:

"

!!! One blank line after geometry section.

O 0 !!! This is O as in Oxygen, followed by a zero. The zero means all Oxygen atoms.

6-31G(d,p) !!! All-electron 6-31G basis set with polarization functions.

**** !!! 4 asterisks mark the end of Oxygen basis set input

C 0 !!! This is C as in Carbon, followed by a zero. The zero means all Carbon atoms.

6-31++G(d,p) !!! All-electron 6-31G basis set with polarization and diffuse functions.

**** !!! 4 asterisks mark the end of one element basis set input

V 0 !!! V is Vanadium; the zero means all Vanadium atoms.

SDD !!! Stuttgart/Dresden basis set for outer shell electrons on V

**** !!! 4 asterisks mark the end of one element basis set input

!!! a blank line between basis sets for electrons and ECP.

V 0 !!! The ECP for the V atom.

SDD !!! The ECP for the V atom.

!!! Two continuous blank lines means the end of input file.

!!! Two continuous blank lines means the end of input file.

"

See link

http://glab.cchem.berkeley.edu/glab/faqs/gauss_custombasis.html

Any idea why the ECP needs to be repeated?

H F P 0

6-31G(d,p)

****

Au 0

lanl2dz

****

Au 0

lanl2dz

First occurrence is the basis set for valence electrons, i.e. lanl2dz, double zeta b.s.

Second time specifies the pseudopotential, i.e. lanl2, and that's the justification for the blank line between both. Pseudo=read must be supplied for reading the information about the pseudopotential 

Hi,

Any idea to solve error due to out of disk space problem?

**** Warning!!: The largest alpha MO coefficient is 0.10453358D+02

Semi-Direct transformation.

extended by 1073709056 -1

File extend in NtrEx1 failed.

You are probably out of disk space.

File extend in NtrEx1 failed; probably out of disk space.

Type :quit to exit Vim

 regards

Hi,

You can go through the example mentioned below:

Example 1: Specifying mixtures of standard basis sets:

%chk=filename.chk

%mem=2500MB

%nproc=1

#p rb3lyp/6-31G**

6-31G** basis on main-group, Lanl2dz on gold

{molecule specification}

H F P 0

6-31G**

****

Au 0

lanl2dz

****

Au 0

lanl2dz

This file calls for the LanL2DZ basis set on gold and the 6-31G(d,p) basis set on everything else.

hi,

excuse me, can anybody tell me what is the number in front of Pt in basis set specification for this element?

I mean in this lines:

Pt 0

LANL2DZ

****

O 0

6-311G-(d)

****

Pt 0

LANL2DZ

****

Is it the number of unpaired electrons of Pt? in some input files I've seen "Pt 2" instead and multiplicity of 3 for hole molecule. thank you very much.

The "0" stands for "end of line". It is possible to specify more than one element or more than one atom in the list if you use numbers instead of the atomic symbols.

Hello: Can you Help me ?

I'am computing IR spectrum with Gaussian 09W. I'am converted the Cif (Crystallographic Information File) obtained from crystal structure solution (XRD); the Cif converted with Mercury into *.PDB and treated with GaussView and Gaussian 09W. The spectrum obtained contain Negative Frequency.

Questions:

1- When computing Infrared spectrum of my compound. It's possible to limit to Asymmetric unit of my compound or to the all atoms in the crystallographic cell ?

2- What did the cause of the Negative Frequency ?

3- Did any one help me for computing Infrared spectrum of my compound ?

4- I'm interest in computational chemistry I search a serious collaboration in this domain.

Thank you