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老师您好，对不起又打扰您了。我是一个gamess的小白，麻烦您不吝赐教。上午按照您的方法用gamess计算开壳层单重态可以正常计算，但是我把输入文件最前边的关键词改成EDA的关键词，后边的读取的分子轨道和基组赝势都不变，交上去就报错了，是不是这种情况下不能读分子轨道呀？高斯方便计算开启层单重态，我想用gamess对开壳层单重态进行EDA分析
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 564
...... END OF ONE-ELECTRON INTEGRALS ......
CPU 0: STEP CPU TIME= 0.36 TOTAL CPU TIME= 12.3 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 14.0 SECONDS, CPU UTILIZATION IS 87.31%
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GUESS OPTIONS
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GUESS =MOREAD NORB = 767 NORDER= 0
MIX = F PRTMO = F PUNMO = F
TOLZ = 1.0E-08 TOLE = 1.0E-05
SYMDEN= F PURIFY= F
INITIAL GUESS ORBITALS GENERATED BY MOREAD ROUTINE.
*** ERROR IN READMO: PROBLEM READING ORBITALS!
POSSIBLY A DAMAGED OR MANGLED ORBITAL INPUT GROUP?
ERROR OCCURED AT ORBITAL= 2 (MODULUS 100= 2),
ITS LINE NUMBER= 1
DATA READ FROM INPUT WAS ORBITAL= 1 LINE= 121
输入文件如下
$CONTRL SCFTYP=UHF RUNTYP=eda ICHARG=0 MULT=1 NOSYM=1 ICUT=11 PP=READ
DFTTYP=B3LYPV1R MAXIT=200 ISPHER=1 nosym=1 $END
$SYSTEM MWORDS=125 MEMDDI=4000 $END
$DFT NRAD=99 NLEB=590 $END
$SCF DIRSCF=.TRUE. $END
$lmoeda matom(1)=53,19 mcharg(1)=0,0 mmult(1)=1,1 $END
$GUESS GUESS=MOREAD NORB=767 $END
$DATA
GAMESS inp format file produced by MOKIT, nbf=767
C1 1
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发表于 Post on 2021-3-25 12:16:56
楼主 Author
如果有哪个关键词需要写，我早一开始就告诉你了。没告诉你的就是不用管的，fch2inp早就考虑了最重要的几个因素。另外，无论在高斯还是GAMESS里，一般都无需写acc2e=11，因为几乎不会影响计算结果，肉眼也看不出区别。