gaussian基本概念和用法(14)

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G98 Technical information G98 Release notes

-------------------------------------------------------------------------------- How to split large RWF files (>2GB)

%rwf=f1,1500MB,f2,1900MB,f3,1900MB,f4,1900MB,f5,1900MB,f6,1900MB,f7,1900MB %NoSave

%Chk=myoo2.hus.chk %Mem=800MB

#P UB3LYP/Gen Freq SCF(Vshift=0,Conver=6,MaxCycle=300) Geom=AllCheck Guess=Read MaxDisk=13000MB ! Gen basis set

@/teo/ulf/Myo/Vac/O2/B3lyp/myobas/N

-------------------------------------------------------------------------------- How to run excited states with TD

Also open-shell ground state. Use keyword TD (G98 manual p. 155). Chapter 9 (7, p. 173) in Exploring chemistry with electronic structure methods gives a detailed description of the CIS method which has similar input and output. Use a normal SCF calculation input file and add in the final step: TD(Nstates=12,Root=1,50-50) Density Pop=Full

where Nstates is the number of interesting states and Root is the root of interest (for population analysis and geometry optimization), 50-50 indicates that you are interested in both singlet and triplet states. -------------------------------------------------------------------------------- Typical output of a Frequency calculation:

SCF Done: E(RB+HF-LYP) = -76.4070229620 A.U. after 10 cycles Convg = 0.9037D-08 -V/T = 2.0052 S**2 = 0.0000

KE= 7.601163519654D+01 PE=-1.989603930100D+02 EE= 3.745590692757D+01

Leave Link 502 at Wed Mar 28 04:59:08 2001, MaxMem= 6291456 cpu: 7.3 (Enter /usr/local/lib/Gaussian/G98new/g98/l801.exe) Range of M.O.s used for correlation: 1 18

NBasis= 18 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 18 NOA= 5 NOB= 5 NVA= 13 NVB= 13

Leave Link 801 at Wed Mar 28 04:59:08 2001, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/lib/Gaussian/G98new/g98/l1101.exe) Using compressed storage. Will process 3 atoms per pass.

Leave Link 1101 at Wed Mar 28 04:59:10 2001, MaxMem= 6291456 cpu: 1.7 (Enter /usr/local/lib/Gaussian/G98new/g98/l1102.exe)

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Use density number 0.

Leave Link 1102 at Wed Mar 28 04:59:11 2001, MaxMem= 6291456 cpu: 0.4 (Enter /usr/local/lib/Gaussian/G98new/g98/l1110.exe) forming Gx(P) for the SCF density.

Integral derivatives from FoFDir, PRISM(SPDF).

Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291456.

G2DrvN: will do 3 atoms at a time, making 1 passes doing MaxLOS=2. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1.

IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. FoFDir used for L=0 through L=2.

Leave Link 1110 at Wed Mar 28 04:59:19 2001, MaxMem= 6291456 cpu: 6.1 (Enter /usr/local/lib/Gaussian/G98new/g98/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation.

Solving linear equations simultaneously. Using symmetry in CPHF.

Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field.

Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=F KeepF1=F KeepIn=F MapXYZ=F. MDV= 6291456 Using IRadAn= 2.

Store integrals in memory, NReq= 876501. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1.

IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. There are 12 degrees of freedom in the 1st order CPHF. 10 vectors were produced by pass 0.

AX will form 10 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 5 vectors were produced by pass 4. 3 vectors were produced by pass 5.

Inv2: IOpt= 1 Iter= 1 AM= 1.09D-15 Conv= 1.00D-12.

Inverted reduced A of dimension 45 with in-core refinement.

Leave Link 1002 at Wed Mar 28 04:59:27 2001, MaxMem= 6291456 cpu: 5.5 (Enter /usr/local/lib/Gaussian/G98new/g98/l601.exe)

Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0.

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********************************************************************** Population analysis using the SCF density.

********************************************************************** ...

Leave Link 601 at Wed Mar 28 04:59:28 2001, MaxMem= 6291456 cpu: 0.5 (Enter /usr/local/lib/Gaussian/G98new/g98/l701.exe) Compute integral second derivatives.

... and contract with generalized density number 0.

Leave Link 701 at Wed Mar 28 04:59:31 2001, MaxMem= 6291456 cpu: 2.5 (Enter /usr/local/lib/Gaussian/G98new/g98/l702.exe)

L702 exits ... SP integral derivatives will be done elsewhere.

Leave Link 702 at Wed Mar 28 04:59:32 2001, MaxMem= 6291456 cpu: 0.0 (Enter /usr/local/lib/Gaussian/G98new/g98/l703.exe) Compute integral second derivatives.

Integral derivatives from FoFDir, PRISM(SPDF). Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1.

IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Leave Link 703 at Wed Mar 28 04:59:52 2001, MaxMem= 6291456 cpu: 13.9 (Enter /usr/local/lib/Gaussian/G98new/g98/l716.exe)

Dipole = 1.97314156D-05-8.22036304D-01 0.00000000D+00 Polarizability= 7.33514026D+00 1.70957942D-03 5.34051953D+00 2.28341401D-04 1.91679577D-05 2.73823266D+00 Full mass-weighted force constant matrix:

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