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标题: 请问molpro如何指定mp2fit辅助基组？ [打印本页]

作者
Author: lqhenwunai 时间: 2022-12-13 15:46
标题: 请问molpro如何指定mp2fit辅助基组？
我做tddft计算，结果报错信息如下：
PROGRAM * DF-TDDFT    (density-fitting time-dependent density functional theory)
Authors: A. Hesselmann, 2012

Factor nonlocal X:       0.20000000
Factor local XC:    0.80000000

Number of occupied orbitals =    30
Number of virtual orbitals =    324
Number of occ-virt elements = 9720

Looking for basis set MP2FIT
The list of defined basis sets is ORBITAL
? Error
? Cannot find basis set data
? The problem occurs in index_basis_set

请问怎么指定mp2fit基组？另外为什么df-tddft计算要用到mp2fit基组？

以下是我的输入文件：
***,;
print,orbitals
memory,300,m;
symmetry, nosym !molpro tddft applies no symmetry

geometry={
H       0.00003    -0.92125    -2.30888
C    -0.00001    -0.51560    -1.29210
C    -0.00001       0.86116    -1.09258
H       0.00008       1.53900    -1.95216
C       0.00001       1.37669       0.19951
H       0.00010       2.46007       0.35652
C    -0.00003       0.51559       1.29211
H    -0.00002       0.92128       2.30883
C       0.00002    -0.86115       1.09256
H       0.00011    -1.53874       1.95230
C    -0.00001    -1.37671    -0.19951
H       0.00003    -2.46006    -0.35658
}
gprint,orbitals,civector;

basis={
C=vdz
O=vdz
N=vdz
H=vdz
!set, dfhf
default,vtz/mp2fit
!set, dfmp
default,vtz/jkfit
}

!BASIS=VTZ
!DF-HF,DF_BASIS=VTZ
!DF-MP2,DF_BASIS=VTZ

{ks,b3lyp;save,2100.2}
{df-tddft,nexcit=4,orb=2100.2}
E1=energy(1)
E2=energy(2)
E3=energy(3)
E4=energy(4)

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