0.643430000E-01 1.00000000 P 3 1.00
0.641474000 0.211103000 0.342739000 -0.243029000 0.109546000 -0.560191000 P 1 1.00
0.389580000E-01 1.00000000 **** In 0 SDD
如果自定义ECP的话，可以把上面的SDD换成： IN 0 IN-ECP 4 46 G POTENTIAL 1
2 1.00000000 0.00000000 S-G POTENTIAL 2
2 1.43509100 29.16521900 2 0.69580500 -4.19080600 P-G POTENTIAL 2
2 1.44083200 36.99054200 2 0.70139200 -3.36582000 D-G POTENTIAL 1
2 0.96123600 20.00053100 F-G POTENTIAL 1
2 0.88436900 -6.01909200
价电子基组和ECP顺序不要颠倒。下载更多的基组和ECP，可以到： http://www.emsl.pnl.gov:2080/forms/basisform.html 区分ECP和价电子基组的方法是：ECP第一行有一个用ECP代替的内壳层电子个数，而且就是固定的那么几个偶数。像上面的例子，ECP代替In的46个内壳层电子。 如何得到Gaussian中ECP基组的赝势呢？只要在Route Section行添加IOp(3/18=1) 就行了。IOp的功能是极其强大的，可以参考Gaussian公司web页。这只是其中之一。例如要输出Cl原子完整的ECP基组CEP-121G，就必须用到GFPrint和IOp(3/18=1)关键字， 像下面这样。 # HF/CEP-121G GFPrint IOp(3/18=1)
其中GFPrint输出CEP-121G的价电子基组部分。当然，如果观察cc-pV[DT]Z，6-31G等非ECP基组，就不用加IOp(3/18=1)了，仅用GFPrint就行。这是输出结果中Cl原子的CEP-121G基组部分，第一部分是GFPrint结果，第二部分是IOp(3/18=1)的结果： **************************************************************************** ATOMIC ORBITAL * GAUSSIAN FUNCTIONS
**************************************************************************** FUNCTION SHELL SCALE *
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NUMBER TYPE FACTOR * EXPONENT S-COEF P-COEF D-COEF F-COEF
**************************************************************************** 1- 4 SP 1.00
0.222500D+010.100000D+010.100000D+010.000000D+000.000000D+00 5- 8 SP 1.00
0.117300D+010.115280D+000.299520D+000.000000D+000.000000D+00 0.385100D+000.847170D+000.583570D+000.000000D+000.000000D+00 9- 12 SP 1.00
0.130100D+000.100000D+010.100000D+010.000000D+000.000000D+00
**************************************************************************** ============================================================================ PSEUDOPOTENTIAL PARAMETERS
============================================================================ CENTER ATOMIC VALENCE ANGULAR POWER
NUMBER NUMBER ELECTRONS MOMENTUM OF R EXPONENT COEFFICIENT
============================================================================ 1 17 7 D and up
1 4.8748300 -3.40738000 S - D
0 17.0036700 6.50966000 2 4.1038000 42.27785000 P - D
0 8.9002900 3.42860000 2 3.5264800 22.15256000
===========================================================================
以上内容大部分来自www.ccl.net讨论区。里面内容除少部分是讨论使用GAMESS及其它程序外，大多是关于Gaussian的，而且Gaussian公司的几个人也经常参加讨论。建议大家有机会去看看。
Gaussian98 tips 技巧
----------------------------------------------------------- 1.How to write output file that can be visualized by MOLDEN? Answer: Add this line to the beginning of your input file: #gfinput iop(6/7=3)
----------------------------------------------------------- 2.How to gather output information from the .log file?
Answer: a) grep \b)grep \ Maximum Force 0.011236 0.000450 NO RMS Force 0.006520 0.000300 NO Maximum Displacement 0.018882 0.001800 NO RMS Displacement 0.017479 0.001200 NO Maximum Force 0.002858 0.000450 NO
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RMS Force 0.001662 0.000300 NO Maximum Displacement 0.004150 0.001800 NO RMS Displacement 0.004179 0.001200 NO Maximum Force 0.000156 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.000413 0.001800 YES RMS Displacement 0.000311 0.001200 YES Maximum Force 0.000156 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.000848 0.001800 YES RMS Displacement 0.000779 0.001200 YES
(CARE: the above commands are case sensitive)
----------------------------------------------------------- 3.How to restart a previous calculation?
Answer: You must have a checkpoint file to do so. The sample input file is as follows: %chk=chkfile//chkfile is the name of the checkpoint file saved previously #p gfinput iop(6/7=3)
#QCISD/6-31G(d)//you can also write QCISD chkbasis which reads basis settings from checkpoint file #opt=(maxcycle=350) scf(maxcycle=300) #geom=allcheck nosym
#guess=read//careful,guess=read option reads wavefunction from the checkpoint file //you should do this only if the basis set is consistant ------------------------------------------------------------ 4.How to compare the influence of different basis sets?
Answer: Generally, we start from an optimized structure read in from a checkpoint file. Here is a sample input file:
%chk=chkfile//chkfile is the name of the checkpoint file saved previously #p gfinput iop(6/7=3) #QCISD/6-31G(d)
#opt=(maxcycle=350) scf(maxcycle=300) #geom=allcheck nosymm --Link1-- %chk=chkfile
#p gfinput iop(6/7=3)
#QCISD/6-311G+(d)//change of basis #opt=(maxcycle=350) scf(maxcycle=300) #geom=allcheck nosymm --Link2-- ......
-------------------------------------------------------------
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5.How to kill a job on Leland system?
Answer: a)jobs kill %1 b)ps -fu bshan kill 21983
------------------------------------------------------------ 6.How to fix certain atoms?
Answer: you need to use the Modredundant keyword to the route section A sample input: #gfinput iop(6/7=3)
#B#LYP/6-31G(d) Opt(Modredundant) title section 0 1
Molecular specification(in Z-matrix form)
N1 B//generate Cartesian coordinates involving atom N1 ...
* F//Freeze all Cartesian coordinates
in this case, atom N1 is freezed while others are free to move. -------------------------------------------------------------- 7.How to do partial Optimization?
Answer: after Molecular specification section, add lines like: N1 N2 F N1 N2 N3 N4 F
in this case, bond length between atom N1 and N2 are fixed. Similarly, the dihedral angle formed by N1 N2 N3 and N4 is also fixed.
--------------------------------------------------------------- 8.How to use split Basis Sets for different atoms
Answer: We may need a larger basis to describe the atoms involved in reaction, while describing the rest of the system with smaller basis sets. In this case, we need the \#gfinput iop(6/7=3) #B3LYP/Gen Opt ...... N1 N2 N3 0 6-311++G(d,p) **** N4 N5 N6 0 6-31G
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****
----------------------------------------------------------------- 9.How to locate transition state? Answer: A sample route section #gfinput iop(6/7=3)
#B3LYP/6-31G(d) Opt(TS,Noeigen)
In order to increase the efficiency of the saddle point search, we could calculate the force constants by adding \keyword.
#gfinput iop(6/7=3)
#B3LYP/6-31G(d) Opt(TS,Noeigen,CalcFC)
We can also ask Gassian to automatically generate a guess structure for the reaction by using keyword \#gfinput iop(6/7=3)
#B3LYP/6-31G9d) Opt(QST3,Noeigen,CalcFC) A+B-->C Reactant//title section 0 1
structure of A+B A+B-->C Product 0 1
structure of C A+B-->C TS 0 1
guess structure for the TS
Note: the corresponding atoms need to appear in the same order within all the molecule specifications. ------------------------------------------------------------------------ 10.How to characterize a Transition State?
Answer: If a transition state search is successful, at least there should be one and only one imaginary frequency. ----------------------------------------------------------------------- 11.How to carry out a compound job? Answer: #gfinput iop(6/7=3)
#G2 Opt(TS,Noeigen)//you can replace G2 with CBS-Q or some other methods. ------------------------------------------------------------------------- 12.How to modifying Optimized Structures?
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